6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

C31H35Cl2F3N6O3 — CID 123792307

About 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide

6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (PubChem CID 123792307) has the molecular formula C31H35Cl2F3N6O3 and a molecular weight of 667.56 g/mol. Its IUPAC name is 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
• PubChem CID: 123792307
• Molecular Formula: C31H35Cl2F3N6O3
• Molecular Weight: 667.56 g/mol
• Exact Mass: 666.21
• IUPAC Name: 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
• SMILES: CC(O)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NC4CCC(C(F)(F)F)CC4)c(N4CC5CC5C4)cc3n2C)c1Cl
• InChI: InChI=1S/C31H35Cl2F3N6O3/c1-15(43)28(44)37-12-16-3-8-22(32)27(26(16)33)40-30-39-23-10-21(29(45)38-20-6-4-19(5-7-20)31(34,35)36)24(11-25(23)41(30)2)42-13-17-9-18(17)14-42/h3,8,10-11,15,17-20,43H,4-7,9,12-14H2,1-2H3,(H,37,44)(H,38,45)(H,39,40)
• InChIKey: FNQDVSIAPZKRTI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 111.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.56
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

The IUPAC name of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide (CID 123792307) is 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

The canonical SMILES for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is CC(O)C(=O)NCc1ccc(Cl)c(Nc2nc3cc(C(=O)NC4CCC(C(F)(F)F)CC4)c(N4CC5CC5C4)cc3n2C)c1Cl.

What is the InChIKey of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

The InChIKey is FNQDVSIAPZKRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2F3N6O3/c1-15(43)28(44)37-12-16-3-8-22(32)27(26(16)33)40-30-39-23-10-21(29(45)38-20-6-4-19(5-7-20)31(34,35)36)24(11-25(23)41(30)2)42-13-17-9-18(17)14-42/h3,8,10-11,15,17-20,43H,4-7,9,12-14H2,1-2H3,(H,37,44)(H,38,45)(H,39,40).

What are the key properties of 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide?

6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide has a molecular weight of 667.56 g/mol, XLogP of 5.93, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2,6-dichloro-3-[(2-hydroxypropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 123792307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).