4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide

C31H29ClN4O2 — CID 155004380

IUPAC4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide
SMILESC=C(O)c1cc(C(=O)NC(CCC)c2cccnc2)ccc1[C@@H]1C(c2nc3ccccc3[nH]2)=CC=CC1Cl
InChIInChI=1S/C31H29ClN4O2/c1-3-8-26(21-9-7-16-33-18-21)36-31(38)20-14-15-22(24(17-20)19(2)37)29-23(10-6-11-25(29)32)30-34-27-12-4-5-13-28(27)35-30/h4-7,9-18,25-26,29,37H,2-3,8H2,1H3,(H,34,35)(H,36,38)/t25?,26?,29-/m1/s1
InChIKeyJDMGYSUXQOOXTP-YITPRAEKSA-N
MW525.05 g/mol
LogP7.10
Rot. Bonds8

About 4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide

4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide (PubChem CID 155004380) has the molecular formula C31H29ClN4O2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide
PubChem CID155004380
Molecular FormulaC31H29ClN4O2
Molecular Weight525.05 g/mol
Exact Mass524.20
IUPAC Name4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide
SMILESC=C(O)c1cc(C(=O)NC(CCC)c2cccnc2)ccc1[C@@H]1C(c2nc3ccccc3[nH]2)=CC=CC1Cl
InChIInChI=1S/C31H29ClN4O2/c1-3-8-26(21-9-7-16-33-18-21)36-31(38)20-14-15-22(24(17-20)19(2)37)29-23(10-6-11-25(29)32)30-34-27-12-4-5-13-28(27)35-30/h4-7,9-18,25-26,29,37H,2-3,8H2,1H3,(H,34,35)(H,36,38)/t25?,26?,29-/m1/s1
InChIKeyJDMGYSUXQOOXTP-YITPRAEKSA-N
XLogP7.10
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.05
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(6S)-6-chloro-2-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155003990
2-[(6S)-6-chloro-2-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]-5-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]benzoic acid
CID 155004021
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[(3E,5Z)-3-(1H-benzimidazol-2-yl)-6-chlorohexa-1,3,5-trien-2-yl]-5-[[(1S)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004338
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-(hydroxymethyl)-N-(1-phenylbutyl)benzamide
CID 154995998
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108
4-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-3-N-(4-chlorophenyl)sulfonyl-1-N-[(1R)-1-phenylbutyl]benzene-1,3-dicarboxamide
CID 154603369
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(1R)-3-hydroxy-3-methyl-1-phenylbutyl]carbamoyl]benzoic acid
CID 154995881
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-(6-methoxycyclohexa-2,4-dien-1-yl)butylcarbamoyl]benzoic acid
CID 155004136
2-[5-chloro-2-(5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155004162
N-[1-(1H-benzimidazol-2-yl)butyl]-4-tert-butylbenzamide
CID 3484106
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide?
The IUPAC name of 4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide (CID 155004380) is 4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide.
What is the SMILES notation for 4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide?
The canonical SMILES for 4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide is C=C(O)c1cc(C(=O)NC(CCC)c2cccnc2)ccc1[C@@H]1C(c2nc3ccccc3[nH]2)=CC=CC1Cl.
What is the InChIKey of 4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide?
The InChIKey is JDMGYSUXQOOXTP-YITPRAEKSA-N. The full InChI is InChI=1S/C31H29ClN4O2/c1-3-8-26(21-9-7-16-33-18-21)36-31(38)20-14-15-22(24(17-20)19(2)37)29-23(10-6-11-25(29)32)30-34-27-12-4-5-13-28(27)35-30/h4-7,9-18,25-26,29,37H,2-3,8H2,1H3,(H,34,35)(H,36,38)/t25?,26?,29-/m1/s1.
What are the key properties of 4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide?
4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide has a molecular weight of 525.05 g/mol, XLogP of 7.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-(1H-benzimidazol-2-yl)-6-chlorocyclohexa-2,4-dien-1-yl]-3-(1-hydroxyethenyl)-N-(1-pyridin-3-ylbutyl)benzamide is sourced from PubChem (CID 155004380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).