1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine

C31H36F3N5O2 — CID 123845909

About 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine

1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine (PubChem CID 123845909) has the molecular formula C31H36F3N5O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine.

Molecular Properties

• Compound Name: 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
• PubChem CID: 123845909
• Molecular Formula: C31H36F3N5O2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.28
• IUPAC Name: 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
• SMILES: Cc1cccnc1CNCCOc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)(C)C1
• InChI: InChI=1S/C31H36F3N5O2/c1-21-6-5-15-36-27(21)20-35-16-17-40-25-12-13-28-26(18-25)38-29(39(28)23-7-4-14-30(2,3)19-23)37-22-8-10-24(11-9-22)41-31(32,33)34/h5-6,8-13,15,18,23,35H,4,7,14,16-17,19-20H2,1-3H3,(H,37,38)
• InChIKey: IHRSDNSBHJVJKT-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 73.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?

The IUPAC name of 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine (CID 123845909) is 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine.

What is the SMILES notation for 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?

The canonical SMILES for 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine is Cc1cccnc1CNCCOc1ccc2c(c1)nc(Nc1ccc(OC(F)(F)F)cc1)n2C1CCCC(C)(C)C1.

What is the InChIKey of 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?

The InChIKey is IHRSDNSBHJVJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O2/c1-21-6-5-15-36-27(21)20-35-16-17-40-25-12-13-28-26(18-25)38-29(39(28)23-7-4-14-30(2,3)19-23)37-22-8-10-24(11-9-22)41-31(32,33)34/h5-6,8-13,15,18,23,35H,4,7,14,16-17,19-20H2,1-3H3,(H,37,38).

What are the key properties of 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?

1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine has a molecular weight of 567.66 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylcyclohexyl)-5-[2-[(3-methyl-2-pyridinyl)methylamino]ethoxy]-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine is sourced from PubChem (CID 123845909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).