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

C32H33N5O3 — CID 44588945

IUPAC4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide
SMILESCOc1ccc(CCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)cc1
InChIInChI=1S/C32H33N5O3/c1-36(31(39)25-6-4-3-5-7-25)26-14-17-29-28(20-26)34-32(35-30(38)24-12-8-23(21-33)9-13-24)37(29)19-18-22-10-15-27(40-2)16-11-22/h8-17,20,25H,3-7,18-19H2,1-2H3,(H,34,35,38)
InChIKeyUFRHZESHLOCDBV-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.95
Rot. Bonds8

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

4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide (PubChem CID 44588945) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide
PubChem CID44588945
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide
SMILESCOc1ccc(CCn2c(NC(=O)c3ccc(C#N)cc3)nc3cc(N(C)C(=O)C4CCCCC4)ccc32)cc1
InChIInChI=1S/C32H33N5O3/c1-36(31(39)25-6-4-3-5-7-25)26-14-17-29-28(20-26)34-32(35-30(38)24-12-8-23(21-33)9-13-24)37(29)19-18-22-10-15-27(40-2)16-11-22/h8-17,20,25H,3-7,18-19H2,1-2H3,(H,34,35,38)
InChIKeyUFRHZESHLOCDBV-UHFFFAOYSA-N
XLogP5.95
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide (CID 44588945) is 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide is COc1ccc(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-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide?
The InChIKey is UFRHZESHLOCDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-36(31(39)25-6-4-3-5-7-25)26-14-17-29-28(20-26)34-32(35-30(38)24-12-8-23(21-33)9-13-24)37(29)19-18-22-10-15-27(40-2)16-11-22/h8-17,20,25H,3-7,18-19H2,1-2H3,(H,34,35,38).
What are the key properties of 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide?
4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide has a molecular weight of 535.65 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[5-[cyclohexanecarbonyl(methyl)amino]-1-[2-(4-methoxyphenyl)ethyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 44588945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).