6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide

C34H39Cl2F3N6O2 — CID 147278105

About 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide

6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide (PubChem CID 147278105) has the molecular formula C34H39Cl2F3N6O2 and a molecular weight of 691.63 g/mol. Its IUPAC name is 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide
• PubChem CID: 147278105
• Molecular Formula: C34H39Cl2F3N6O2
• Molecular Weight: 691.63 g/mol
• Exact Mass: 690.25
• IUPAC Name: 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide
• SMILES: Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N=C3CCC(C(F)(F)F)CC3)c(N3CC4CCCC43)cc21
• InChI: InChI=1S/C34H39Cl2F3N6O2/c1-33(2,3)31(47)40-16-18-8-13-23(35)29(28(18)36)43-32-42-24-14-22(30(46)41-21-11-9-20(10-12-21)34(37,38)39)26(15-27(24)44(32)4)45-17-19-6-5-7-25(19)45/h8,13-15,19-20,25H,5-7,9-12,16-17H2,1-4H3,(H,40,47)(H,42,43)/b41-21-
• InChIKey: CRTFTTPLLJWZTR-WBFBQHAKSA-N
• XLogP: 8.61
• TPSA: 91.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.63
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide?

The IUPAC name of 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide (CID 147278105) is 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide.

What is the SMILES notation for 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide?

The canonical SMILES for 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide is Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)N=C3CCC(C(F)(F)F)CC3)c(N3CC4CCCC43)cc21.

What is the InChIKey of 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide?

The InChIKey is CRTFTTPLLJWZTR-WBFBQHAKSA-N. The full InChI is InChI=1S/C34H39Cl2F3N6O2/c1-33(2,3)31(47)40-16-18-8-13-23(35)29(28(18)36)43-32-42-24-14-22(30(46)41-21-11-9-20(10-12-21)34(37,38)39)26(15-27(24)44(32)4)45-17-19-6-5-7-25(19)45/h8,13-15,19-20,25H,5-7,9-12,16-17H2,1-4H3,(H,40,47)(H,42,43)/b41-21-.

What are the key properties of 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide?

6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide has a molecular weight of 691.63 g/mol, XLogP of 8.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-azabicyclo[3.2.0]heptan-6-yl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexylidene]benzimidazole-5-carboxamide is sourced from PubChem (CID 147278105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).