Common name
N-ethyl-4,4-difluoro-cyclohexanecarboxamide
IUPAC name
N-ethyl-4,4-difluoro-cyclohexanecarboxamide
SMILES
FC1(CCC(CC1)C(=O)NCC)F
Common name
N-ethyl-4,4-difluoro-cyclohexanecarboxamide
IUPAC name
N-ethyl-4,4-difluoro-cyclohexanecarboxamide
SMILES
FC1(CCC(CC1)C(=O)NCC)F
INCHI
InChI=1S/C9H15F2NO/c1-2-12-8(13)7-3-5-9(10,11)6-4-7/h7H,2-6H2,1H3,(H,12,13)
FORMULA
C9H15F2NO
Common name
N-ethyl-4,4-difluoro-cyclohexanecarboxamide
IUPAC name
N-ethyl-4,4-difluoro-cyclohexanecarboxamide
Molecular weight
191.218
clogP
2.226
clogS
-2.659
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
29.1
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01321 | Maraviroc |
|
Antiinfectives for Systemic Use; Direct Acting Antivirals; Antivirals for Systemic Use; CYP3A4 Inhibitors; CCR5 Receptor Antagonists; | For treatment-experienced adult patients infected with only CCR5-tropic HIV-1 detectable, who have evidence of viral replication and HIV-1 strains resistant to multiple antiretroviral agents. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4jvq_ligand_2_22.mol2 | 4jvq | 0.857143 | -7.08 | [C@@H]1(CC[C@@H](CC1)C)C(=O)NC(C)C | 13 |
| 4ju6_ligand_2_0.mol2 | 4ju6 | 0.857143 | -7.04 | C(C)(C)NC(=O)[C@H]1CC[C@@H](CC1)C | 13 |
| 4ju7_ligand_2_0.mol2 | 4ju7 | 0.857143 | -7.04 | C(C)(C)NC(=O)[C@H]1CC[C@@H](CC1)C | 13 |
| 4jjs_ligand_2_0.mol2 | 4jjs | 0.857143 | -7.03 | C(C)(C)NC(=O)[C@H]1CC[C@@H](CC1)C | 13 |
| 3hd3_ligand_4_262.mol2 | 3hd3 | 0.857143 | -7.02 | CC(C)NC(=O)C1CCCCC1 | 12 |
| 3hd3_ligand_3_132.mol2 | 3hd3 | 0.857143 | -6.81 | N(C(=O)C1CCCCC1)CC | 11 |
| 4fod_ligand_2_0.mol2 | 4fod | 0.857143 | -6.79 | C1(CCCCC1)C(=O)NC(C)C | 12 |
| 4wxi_ligand_3_33.mol2 | 4wxi | 0.857143 | -6.79 | CCNC(=O)C1CCCCC1 | 11 |
103 ,
11
