2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid

C27H26N4O3 — CID 118561146

IUPAC2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C27H26N4O3/c1-17-5-9-20(10-6-17)28-26(32)21-15-18(8-12-24(21)31-13-3-2-4-14-31)25-29-22-11-7-19(27(33)34)16-23(22)30-25/h5-12,15-16H,2-4,13-14H2,1H3,(H,28,32)(H,29,30)(H,33,34)
InChIKeyFQVKIUDBOWSHKK-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.48
Rot. Bonds5

About 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid

2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 118561146) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID118561146
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCc1ccc(NC(=O)c2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C27H26N4O3/c1-17-5-9-20(10-6-17)28-26(32)21-15-18(8-12-24(21)31-13-3-2-4-14-31)25-29-22-11-7-19(27(33)34)16-23(22)30-25/h5-12,15-16H,2-4,13-14H2,1H3,(H,28,32)(H,29,30)(H,33,34)
InChIKeyFQVKIUDBOWSHKK-UHFFFAOYSA-N
XLogP5.48
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
US11028054, Example 52
CID 135313448
US11028054, Example 111
CID 135313634
4-Amino-3-{6-[(4-methylpiperazinyl)carbonyl]benzimidazol-2-yl}hydroquinolin-2-one
CID 135674144
US11028054, Example 46
CID 146525317
US11028054, Example 25
CID 146525397
US11028054, Example 64
CID 146525450

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid (CID 118561146) is 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid is Cc1ccc(NC(=O)c2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)ccc2N2CCCCC2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is FQVKIUDBOWSHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17-5-9-20(10-6-17)28-26(32)21-15-18(8-12-24(21)31-13-3-2-4-14-31)25-29-22-11-7-19(27(33)34)16-23(22)30-25/h5-12,15-16H,2-4,13-14H2,1H3,(H,28,32)(H,29,30)(H,33,34).
What are the key properties of 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid?
2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 118561146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).