4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide

C31H30ClN3O2 — CID 155003963

IUPAC4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(CO)c1)C1C=CC=CC1
InChIInChI=1S/C31H30ClN3O2/c1-2-8-27(20-9-4-3-5-10-20)35-31(37)21-13-15-24(22(17-21)19-36)26-18-23(32)14-16-25(26)30-33-28-11-6-7-12-29(28)34-30/h3-7,9,11-18,20,27,36H,2,8,10,19H2,1H3,(H,33,34)(H,35,37)/t20?,27-/m1/s1
InChIKeyBLVZLLDKBFPZAO-MQBBKVSDSA-N
MW512.05 g/mol
LogP7.07
Rot. Bonds8

About 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide

4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide (PubChem CID 155003963) has the molecular formula C31H30ClN3O2 and a molecular weight of 512.05 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide
PubChem CID155003963
Molecular FormulaC31H30ClN3O2
Molecular Weight512.05 g/mol
Exact Mass511.20
IUPAC Name4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(CO)c1)C1C=CC=CC1
InChIInChI=1S/C31H30ClN3O2/c1-2-8-27(20-9-4-3-5-10-20)35-31(37)21-13-15-24(22(17-21)19-36)26-18-23(32)14-16-25(26)30-33-28-11-6-7-12-29(28)34-30/h3-7,9,11-18,20,27,36H,2,8,10,19H2,1H3,(H,33,34)(H,35,37)/t20?,27-/m1/s1
InChIKeyBLVZLLDKBFPZAO-MQBBKVSDSA-N
XLogP7.07
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide (CID 155003963) is 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide is CCC[C@@H](NC(=O)c1ccc(-c2cc(Cl)ccc2-c2nc3ccccc3[nH]2)c(CO)c1)C1C=CC=CC1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide?
The InChIKey is BLVZLLDKBFPZAO-MQBBKVSDSA-N. The full InChI is InChI=1S/C31H30ClN3O2/c1-2-8-27(20-9-4-3-5-10-20)35-31(37)21-13-15-24(22(17-21)19-36)26-18-23(32)14-16-25(26)30-33-28-11-6-7-12-29(28)34-30/h3-7,9,11-18,20,27,36H,2,8,10,19H2,1H3,(H,33,34)(H,35,37)/t20?,27-/m1/s1.
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide?
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide has a molecular weight of 512.05 g/mol, XLogP of 7.07, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-ylbutyl]-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 155003963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).