1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid

C100H93Cl8F13N12O9 — CID 157297052

About 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid

1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid (PubChem CID 157297052) has the molecular formula C100H93Cl8F13N12O9 and a molecular weight of 2137.52 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
• PubChem CID: 157297052
• Molecular Formula: C100H93Cl8F13N12O9
• Molecular Weight: 2137.52 g/mol
• Exact Mass: 2132.45
• IUPAC Name: 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
• SMILES: CC(=O)C1(F)CCN(C(=O)c2ccc(Cl)c(Cc3nc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.CC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3nc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1C.CC(=O)C1[C@H]2CN(C(=O)c3ccc(Cl)c(Cc4nc5c(C)cc(C(F)(F)F)cc5n4C)c3Cl)C[C@@H]12.Cc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(C(=O)N3CCC(C(=O)O)CC3)c1Cl)n2C
• InChI: InChI=1S/C26H26Cl2F3N3O2.C25H23Cl2F4N3O2.C25H22Cl2F3N3O2.C24H22Cl2F3N3O3/c1-13-9-16(26(29,30)31)10-21-24(13)32-22(33(21)4)11-19-20(27)6-5-18(23(19)28)25(36)34-8-7-17(15(3)35)14(2)12-34;1-13-10-15(25(29,30)31)11-19-22(13)32-20(33(19)3)12-17-18(26)5-4-16(21(17)27)23(36)34-8-6-24(28,7-9-34)14(2)35;1-11-6-13(25(28,29)30)7-19-23(11)31-20(32(19)3)8-15-18(26)5-4-14(22(15)27)24(35)33-9-16-17(10-33)21(16)12(2)34;1-12-9-14(24(27,28)29)10-18-21(12)30-19(31(18)2)11-16-17(25)4-3-15(20(16)26)22(33)32-7-5-13(6-8-32)23(34)35/h5-6,9-10,14,17H,7-8,11-12H2,1-4H3;4-5,10-11H,6-9,12H2,1-3H3;4-7,16-17,21H,8-10H2,1-3H3;3-4,9-10,13H,5-8,11H2,1-2H3,(H,34,35)/t;;16-,17+,21?
• InChIKey: BBLSOHBQRYCEHS-XFBPCIKRSA-N
• XLogP: 24.26
• TPSA: 241.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2137.52
LogP ≤ 5	24.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid (CID 157297052) is 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid is CC(=O)C1(F)CCN(C(=O)c2ccc(Cl)c(Cc3nc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1.CC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cc3nc4c(C)cc(C(F)(F)F)cc4n3C)c2Cl)CC1C.CC(=O)C1[C@H]2CN(C(=O)c3ccc(Cl)c(Cc4nc5c(C)cc(C(F)(F)F)cc5n4C)c3Cl)C[C@@H]12.Cc1cc(C(F)(F)F)cc2c1nc(Cc1c(Cl)ccc(C(=O)N3CCC(C(=O)O)CC3)c1Cl)n2C.

What is the InChIKey of 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid?

The InChIKey is BBLSOHBQRYCEHS-XFBPCIKRSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O2.C25H23Cl2F4N3O2.C25H22Cl2F3N3O2.C24H22Cl2F3N3O3/c1-13-9-16(26(29,30)31)10-21-24(13)32-22(33(21)4)11-19-20(27)6-5-18(23(19)28)25(36)34-8-7-17(15(3)35)14(2)12-34;1-13-10-15(25(29,30)31)11-19-22(13)32-20(33(19)3)12-17-18(26)5-4-16(21(17)27)23(36)34-8-6-24(28,7-9-34)14(2)35;1-11-6-13(25(28,29)30)7-19-23(11)31-20(32(19)3)8-15-18(26)5-4-14(22(15)27)24(35)33-9-16-17(10-33)21(16)12(2)34;1-12-9-14(24(27,28)29)10-18-21(12)30-19(31(18)2)11-16-17(25)4-3-15(20(16)26)22(33)32-7-5-13(6-8-32)23(34)35/h5-6,9-10,14,17H,7-8,11-12H2,1-4H3;4-5,10-11H,6-9,12H2,1-3H3;4-7,16-17,21H,8-10H2,1-3H3;3-4,9-10,13H,5-8,11H2,1-2H3,(H,34,35)/t;;16-,17+,21?;.

What are the key properties of 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid?

1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 2137.52 g/mol, XLogP of 24.26, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R)-3-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-4-fluoropiperidin-4-yl]ethanone;1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]-3-methylpiperidin-4-yl]ethanone;1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)benzimidazol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 157297052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).