Responsive image

Common name

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide

IUPAC name

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide

SMILES

c1(cc(cc(c1)C(F)(F)F)NC=O)n2cc(nc2)C

Common name

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide

IUPAC name

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide

SMILES

c1(cc(cc(c1)C(F)(F)F)NC=O)n2cc(nc2)C

INCHI

InChI=1S/C12H10F3N3O/c1-8-5-18(6-16-8)11-3-9(12(13,14)15)2-10(4-11)17-7-19/h2-7H,1H3,(H,17,19)

FORMULA

C12H10F3N3O

Responsive image

Common name

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide

IUPAC name

N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]formamide





Molecular weight

270.230

clogP

1.200

clogS

-3.448

Frequency

0.0003





HBond Acceptor

1

HBond Donor

2

Total Polar
Surface Area

48.77

Number of Rings

2

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01336 Nilotinib Responsive image Antineoplastic Agents; Immunosuppressive Agents; Protein Kinase Inhibitors; Antineoplastic and Immunomodulating Agents; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; For the potential treatment of various leukemias, including chronic myeloid leukemia (CML).
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
3gp0_ligand_3_15.mol2 3gp0 1 -7.73 [n+]1(cc([nH]c1)C)c1cc(NC=O)cc(C(F)(F)F)c1 19
3gp0_ligand_2_6.mol2 3gp0 0.795699 -7.33 [n+]1(cc([nH]c1)C)c1cc(NC=O)ccc1 15
3gp0_ligand_2_11.mol2 3gp0 0.784946 -7.26 [n+]1(cc([nH]c1)C)c1cccc(C(F)(F)F)c1 16
3gp0_ligand_3_0.mol2 3gp0 0.738318 -9.46 [n+]1(cc([nH]c1)C)c1cc(NC(=O)c2ccc(cc2)C)ccc1 22
4pmm_ligand_1_1.mol2 4pmm 0.602151 -7.55 [n+]1(c[nH]c(c1)C)c1ccccc1 12
100 , 11