3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid

C35H31N5O2 — CID 44527656

IUPAC3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)n(C3CCN(Cc4ccc(-c5ncc[nH]5)cc4)CC3)c2c1
InChIInChI=1S/C35H31N5O2/c41-35(42)29-14-15-31-32(22-29)40(34(38-31)28-12-10-26(11-13-28)25-4-2-1-3-5-25)30-16-20-39(21-17-30)23-24-6-8-27(9-7-24)33-36-18-19-37-33/h1-15,18-19,22,30H,16-17,20-21,23H2,(H,36,37)(H,41,42)
InChIKeyNESJOZVLOUTZIR-UHFFFAOYSA-N
MW553.67 g/mol
LogP7.30
Rot. Bonds7

About 3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid

3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid (PubChem CID 44527656) has the molecular formula C35H31N5O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid
PubChem CID44527656
Molecular FormulaC35H31N5O2
Molecular Weight553.67 g/mol
Exact Mass553.25
IUPAC Name3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)n(C3CCN(Cc4ccc(-c5ncc[nH]5)cc4)CC3)c2c1
InChIInChI=1S/C35H31N5O2/c41-35(42)29-14-15-31-32(22-29)40(34(38-31)28-12-10-26(11-13-28)25-4-2-1-3-5-25)30-16-20-39(21-17-30)23-24-6-8-27(9-7-24)33-36-18-19-37-33/h1-15,18-19,22,30H,16-17,20-21,23H2,(H,36,37)(H,41,42)
InChIKeyNESJOZVLOUTZIR-UHFFFAOYSA-N
XLogP7.30
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-{[4-(1H-1,3-benzodiazol-1-yl)-2-fluorophenyl]carbamoyl}-2-(5-carbamimidoyl-1H-indol-3-yl)ethyl)benzoic acid
CID 10325481
4-[1-[3-(1-piperidyl)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463558
2-[(4-Propan-2-Ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-Trimethylcyclohexyl]benzimidazole-5-Carboxylic Acid
CID 118311107
(2S)-2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 491166
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708
4''-(6-Imidazo[1,2-a]pyridin-2-yl-4-methyl-2-propyl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10074709
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997
1-{1-[4-(2-Butyl-4-methyl-benzoimidazol-1-ylmethyl)-phenylcarbamoyl]-2-phenyl-ethyl}-1H-pyrrole-2-carboxylic acid
CID 44293817
1-[2-(Dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76281184
2-(9-Ethyl-9H-carbazol-3-yl)-1-isopropyl-1H-benzimidazole-5-carboxylic acid
CID 76283950
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CID 76283951

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid (CID 44527656) is 3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)n(C3CCN(Cc4ccc(-c5ncc[nH]5)cc4)CC3)c2c1.
What is the InChIKey of 3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid?
The InChIKey is NESJOZVLOUTZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O2/c41-35(42)29-14-15-31-32(22-29)40(34(38-31)28-12-10-26(11-13-28)25-4-2-1-3-5-25)30-16-20-39(21-17-30)23-24-6-8-27(9-7-24)33-36-18-19-37-33/h1-15,18-19,22,30H,16-17,20-21,23H2,(H,36,37)(H,41,42).
What are the key properties of 3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid?
3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid has a molecular weight of 553.67 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 44527656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).