(2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide

C113H119F12N21O7 — CID 158095717

About (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide

(2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide (PubChem CID 158095717) has the molecular formula C113H119F12N21O7 and a molecular weight of 2111.31 g/mol. Its IUPAC name is (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
• PubChem CID: 158095717
• Molecular Formula: C113H119F12N21O7
• Molecular Weight: 2111.31 g/mol
• Exact Mass: 2109.94
• IUPAC Name: (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1nc2ccc(C#N)cc2n1-c1ccc(F)cc1.CC(C)(C)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1.CC(C)[C@H](C)C(=O)Nc1nc2ccc(C#N)cc2n1-c1ccc(F)cc1.CC(C)[C@H](C)C(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1.CC1(C)CC1C(=O)Nc1nc2ccc(C#N)cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C20H17FN4O.2C20H19FN4O.2C18H22F3N3O.C17H20F3N3O2/c1-20(2)10-15(20)18(26)24-19-23-16-8-3-12(11-22)9-17(16)25(19)14-6-4-13(21)5-7-14;1-20(2,3)11-18(26)24-19-23-16-9-4-13(12-22)10-17(16)25(19)15-7-5-14(21)6-8-15;1-12(2)13(3)19(26)24-20-23-17-9-4-14(11-22)10-18(17)25(20)16-7-5-15(21)6-8-16;1-17(2,3)10-15(25)23-16-22-13-8-7-11(18(19,20)21)9-14(13)24(16)12-5-4-6-12;1-10(2)11(3)16(25)23-17-22-14-8-7-12(18(19,20)21)9-15(14)24(17)13-5-4-6-13;1-16(2,25)9-14(24)22-15-21-12-7-6-10(17(18,19)20)8-13(12)23(15)11-4-3-5-11/h3-9,15H,10H2,1-2H3,(H,23,24,26);4-10H,11H2,1-3H3,(H,23,24,26);4-10,12-13H,1-3H3,(H,23,24,26);7-9,12H,4-6,10H2,1-3H3,(H,22,23,25);7-11,13H,4-6H2,1-3H3,(H,22,23,25);6-8,11,25H,3-5,9H2,1-2H3,(H,21,22,24)/t;;13-;;11-;/m..0.0./s1
• InChIKey: FOQCXFHJZKUKSV-KRDQNZQNSA-N
• XLogP: 26.74
• TPSA: 373.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2111.31
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?

The IUPAC name of (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide (CID 158095717) is (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?

The canonical SMILES for (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide is CC(C)(C)CC(=O)Nc1nc2ccc(C#N)cc2n1-c1ccc(F)cc1.CC(C)(C)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1.CC(C)[C@H](C)C(=O)Nc1nc2ccc(C#N)cc2n1-c1ccc(F)cc1.CC(C)[C@H](C)C(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1.CC1(C)CC1C(=O)Nc1nc2ccc(C#N)cc2n1-c1ccc(F)cc1.

What is the InChIKey of (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?

The InChIKey is FOQCXFHJZKUKSV-KRDQNZQNSA-N. The full InChI is InChI=1S/C20H17FN4O.2C20H19FN4O.2C18H22F3N3O.C17H20F3N3O2/c1-20(2)10-15(20)18(26)24-19-23-16-8-3-12(11-22)9-17(16)25(19)14-6-4-13(21)5-7-14;1-20(2,3)11-18(26)24-19-23-16-9-4-13(12-22)10-17(16)25(19)15-7-5-14(21)6-8-15;1-12(2)13(3)19(26)24-20-23-17-9-4-14(11-22)10-18(17)25(20)16-7-5-15(21)6-8-16;1-17(2,3)10-15(25)23-16-22-13-8-7-11(18(19,20)21)9-14(13)24(16)12-5-4-6-12;1-10(2)11(3)16(25)23-17-22-14-8-7-12(18(19,20)21)9-15(14)24(17)13-5-4-6-13;1-16(2,25)9-14(24)22-15-21-12-7-6-10(17(18,19)20)8-13(12)23(15)11-4-3-5-11/h3-9,15H,10H2,1-2H3,(H,23,24,26);4-10H,11H2,1-3H3,(H,23,24,26);4-10,12-13H,1-3H3,(H,23,24,26);7-9,12H,4-6,10H2,1-3H3,(H,22,23,25);7-11,13H,4-6H2,1-3H3,(H,22,23,25);6-8,11,25H,3-5,9H2,1-2H3,(H,21,22,24)/t;;13-;;11-;/m..0.0./s1.

What are the key properties of (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide?

(2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide has a molecular weight of 2111.31 g/mol, XLogP of 26.74, 21 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide;(2S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-2,3-dimethylbutanamide;N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 158095717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).