IUPAC name
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
SMILES
CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1
Compound class
Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong);
Therapeutic area
Netupitant is an antiemitic drug approved by the FDA in October 2014 for use in combination with palonosetron for the prevention of acute and delayed vomiting and nausea associated with cancer chemotherapy including highly emetogenic chemotherapy.
Common name
Netupitant
IUPAC name
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
SMILES
CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CCN(C)CC1
INCHI
InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
FORMULA
C30H32F6N4O
Common name
Netupitant
IUPAC name
2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide
Molecular weight
578.592
clogP
6.695
clogS
-8.247
HBond Acceptor
4
HBond Donor
0
Total Polar Surface Area
39.68
Number of Rings
4
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00341 | N,2-dimethylpropanamide |
|
CC(C)C(=O)NC | 0.0007 |
| FDBF04014 | 1-methyl-4-(2-pyridyl)piperazine |
|
N1(CCN(CC1)C)c2ncccc2 | 0.0003 |
| FDBF04015 | N-methyl-N-(3-pyridyl)formamide |
|
O=CN(C)c1cccnc1 | 0.0003 |
| FDBF04016 | N,2-dimethyl-2-phenyl-propanamide |
|
O=C(NC)C(c1ccccc1)(C)C | 0.0003 |
| FDBF04017 | N,2-dimethyl-N-(3-pyridyl)propanamide |
|
O=C(N(C)c1cccnc1)C(C)C | 0.0003 |
| FDBF04018 | N-methyl-N-[4-(o-tolyl)-3-pyridyl]formamide |
|
O=CN(C)c1c(ccnc1)c2c(cccc2)C | 0.0003 |
