2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid

C31H23Cl2N3O3 — CID 154995934

IUPAC2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
SMILESO=C(N[C@H](c1ccc(Cl)cc1)C1CC1)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1
InChIInChI=1S/C31H23Cl2N3O3/c32-20-13-10-18(11-14-20)28(17-8-9-17)36-30(37)19-12-15-21(23(16-19)31(38)39)27-22(4-3-5-24(27)33)29-34-25-6-1-2-7-26(25)35-29/h1-7,10-17,28H,8-9H2,(H,34,35)(H,36,37)(H,38,39)/t28-/m0/s1
InChIKeyWYUFLZGKMSTYDM-NDEPHWFRSA-N
MW556.45 g/mol
LogP7.78
Rot. Bonds7

About 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid

2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid (PubChem CID 154995934) has the molecular formula C31H23Cl2N3O3 and a molecular weight of 556.45 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
PubChem CID154995934
Molecular FormulaC31H23Cl2N3O3
Molecular Weight556.45 g/mol
Exact Mass555.11
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
SMILESO=C(N[C@H](c1ccc(Cl)cc1)C1CC1)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1
InChIInChI=1S/C31H23Cl2N3O3/c32-20-13-10-18(11-14-20)28(17-8-9-17)36-30(37)19-12-15-21(23(16-19)31(38)39)27-22(4-3-5-24(27)33)29-34-25-6-1-2-7-26(25)35-29/h1-7,10-17,28H,8-9H2,(H,34,35)(H,36,37)(H,38,39)/t28-/m0/s1
InChIKeyWYUFLZGKMSTYDM-NDEPHWFRSA-N
XLogP7.78
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[[(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
CID 155004164
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid
CID 154995914
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-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[1-[4-chloro-2-(trifluoromethyl)phenyl]butylcarbamoyl]benzoic acid
CID 155004108
2-[2-chloro-6-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154995850
2-[2-(1H-benzimidazol-2-yl)-3-chlorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 155558340
2-[2-chloro-6-(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)phenyl]-5-[1-(4-chlorophenyl)butylcarbamoyl]benzoic acid
CID 154996059
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[2-(dimethylamino)-1-phenylethyl]carbamoyl]benzoic acid
CID 154995969
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[(3,3-dimethyl-1-phenylbutyl)carbamoyl]benzoic acid
CID 154996077
2-[2-(1H-benzimidazol-2-yl)-5-chlorophenyl]-5-[[(1R)-1-(2-methoxyphenyl)ethyl]carbamoyl]benzoic acid
CID 142531751
N-[(4-chlorophenyl)-cyclopropylmethyl]benzamide
CID 17494418

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid (CID 154995934) is 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid is O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)c1ccc(-c2c(Cl)cccc2-c2nc3ccccc3[nH]2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
The InChIKey is WYUFLZGKMSTYDM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H23Cl2N3O3/c32-20-13-10-18(11-14-20)28(17-8-9-17)36-30(37)19-12-15-21(23(16-19)31(38)39)27-22(4-3-5-24(27)33)29-34-25-6-1-2-7-26(25)35-29/h1-7,10-17,28H,8-9H2,(H,34,35)(H,36,37)(H,38,39)/t28-/m0/s1.
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid?
2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid has a molecular weight of 556.45 g/mol, XLogP of 7.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-6-chlorophenyl]-5-[[(S)-(4-chlorophenyl)-cyclopropylmethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 154995934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).