3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

C33H35F4N5O — CID 172618790

About 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide

3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (PubChem CID 172618790) has the molecular formula C33H35F4N5O and a molecular weight of 593.67 g/mol. Its IUPAC name is 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
• PubChem CID: 172618790
• Molecular Formula: C33H35F4N5O
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.28
• IUPAC Name: 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
• SMILES: Cn1c(N)nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)C4)cc3)cc(C3CCCNC3)c21
• InChI: InChI=1S/C33H35F4N5O/c1-42-30-26(23-6-3-13-39-18-23)15-24(16-29(30)41-32(42)38)20-9-7-19(8-10-20)21-4-2-5-22(14-21)31(43)40-28-12-11-25(17-27(28)34)33(35,36)37/h7-12,15-17,21-23,39H,2-6,13-14,18H2,1H3,(H2,38,41)(H,40,43)
• InChIKey: DVRAYNXEJBLICS-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 84.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide (CID 172618790) is 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is Cn1c(N)nc2cc(-c3ccc(C4CCCC(C(=O)Nc5ccc(C(F)(F)F)cc5F)C4)cc3)cc(C3CCCNC3)c21.

What is the InChIKey of 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?

The InChIKey is DVRAYNXEJBLICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N5O/c1-42-30-26(23-6-3-13-39-18-23)15-24(16-29(30)41-32(42)38)20-9-7-19(8-10-20)21-4-2-5-22(14-21)31(43)40-28-12-11-25(17-27(28)34)33(35,36)37/h7-12,15-17,21-23,39H,2-6,13-14,18H2,1H3,(H2,38,41)(H,40,43).

What are the key properties of 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide?

3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 593.67 g/mol, XLogP of 7.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-amino-1-methyl-7-piperidin-3-ylbenzimidazol-5-yl)phenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172618790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).