4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide

C32H35N5O2 — CID 163946570

About 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide

4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide (PubChem CID 163946570) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide
• PubChem CID: 163946570
• Molecular Formula: C32H35N5O2
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.28
• IUPAC Name: 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide
• SMILES: CC1C=CC(CCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)=CC1
• InChI: InChI=1S/C32H35N5O2/c1-22-8-10-23(11-9-22)18-19-37-29-17-16-27(36(2)31(39)26-6-4-3-5-7-26)20-28(29)34-32(37)35-30(38)25-14-12-24(21-33)13-15-25/h8,10-17,20,22,26H,3-7,9,18-19H2,1-2H3,(H,34,35,38)
• InChIKey: RVPTYZDXBHNRDI-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide?

The IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide (CID 163946570) is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide.

What is the SMILES notation for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide?

The canonical SMILES for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide is CC1C=CC(CCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)=CC1.

What is the InChIKey of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide?

The InChIKey is RVPTYZDXBHNRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O2/c1-22-8-10-23(11-9-22)18-19-37-29-17-16-27(36(2)31(39)26-6-4-3-5-7-26)20-28(29)34-32(37)35-30(38)25-14-12-24(21-33)13-15-25/h8,10-17,20,22,26H,3-7,9,18-19H2,1-2H3,(H,34,35,38).

What are the key properties of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide?

4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide has a molecular weight of 521.67 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methylcyclohexa-1,5-dien-1-yl)ethyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 163946570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).