5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid

C32H25Cl3N4O4 — CID 90157104

IUPAC5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid
SMILESCC(C)CN(C(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C32H25Cl3N4O4/c1-17(2)16-39(22-10-8-21(33)9-11-22)31(41)20-7-12-26(23(13-20)32(42)43)38-30(40)19-5-3-18(4-6-19)29-36-27-14-24(34)25(35)15-28(27)37-29/h3-15,17H,16H2,1-2H3,(H,36,37)(H,38,40)(H,42,43)
InChIKeyPNJLKAMVABNGGQ-UHFFFAOYSA-N
MW635.94 g/mol
LogP8.44
Rot. Bonds8

About 5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid

5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid (PubChem CID 90157104) has the molecular formula C32H25Cl3N4O4 and a molecular weight of 635.94 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid
PubChem CID90157104
Molecular FormulaC32H25Cl3N4O4
Molecular Weight635.94 g/mol
Exact Mass634.09
IUPAC Name5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid
SMILESCC(C)CN(C(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1)c1ccc(Cl)cc1
InChIInChI=1S/C32H25Cl3N4O4/c1-17(2)16-39(22-10-8-21(33)9-11-22)31(41)20-7-12-26(23(13-20)32(42)43)38-30(40)19-5-3-18(4-6-19)29-36-27-14-24(34)25(35)15-28(27)37-29/h3-15,17H,16H2,1-2H3,(H,36,37)(H,38,40)(H,42,43)
InChIKeyPNJLKAMVABNGGQ-UHFFFAOYSA-N
XLogP8.44
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.94
LogP ≤ 58.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[5,6-bis(chloromethyl)-1H-benzimidazol-2-yl]benzoyl]amino]-5-[(4-chlorophenyl)carbamoyl]benzoic acid
CID 90157154
4-(4-cyanophenyl)-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid
CID 155539078
4-chloro-N-[2-[4-(methylamino)phenyl]-3H-benzimidazol-5-yl]benzamide
CID 142812719
4-chloro-N-[6-(diethylamino)-2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 59530548
N-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]acetamide
CID 46861752
4-(6-chloro-1H-benzimidazol-2-yl)-N-(2-fluorophenyl)benzamide
CID 100580067
methyl 4-[(4-chlorophenyl)carbamoyl]-2-[2-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]-2-oxoethyl]-5-hydroxybenzoate
CID 158128862
4-(6-chloro-1H-benzimidazol-2-yl)-N-ethylbenzamide
CID 100579654
N-[(3,4-dichlorophenyl)methyl]-4-(5,6-difluoro-1H-benzimidazol-2-yl)benzamide
CID 44534692
5-chloro-2-[(4-propan-2-ylbenzoyl)amino]benzoic acid
CID 45433715
N-[4-(dimethylamino)phenyl]-2-[4-[[4-(dimethylamino)phenyl]carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686135
N-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-2-[4-(dimethylamino)phenyl]-3H-benzimidazole-5-carboxamide
CID 67112793

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid?
The IUPAC name of 5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid (CID 90157104) is 5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid?
The canonical SMILES for 5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid is CC(C)CN(C(=O)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid?
The InChIKey is PNJLKAMVABNGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl3N4O4/c1-17(2)16-39(22-10-8-21(33)9-11-22)31(41)20-7-12-26(23(13-20)32(42)43)38-30(40)19-5-3-18(4-6-19)29-36-27-14-24(34)25(35)15-28(27)37-29/h3-15,17H,16H2,1-2H3,(H,36,37)(H,38,40)(H,42,43).
What are the key properties of 5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid?
5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid has a molecular weight of 635.94 g/mol, XLogP of 8.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-(2-methylpropyl)carbamoyl]-2-[[4-(5,6-dichloro-1H-benzimidazol-2-yl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 90157104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).