methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate

C27H25N3O3 — CID 58494549

IUPACmethyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)[nH]c2c1
InChIInChI=1S/C27H25N3O3/c1-33-27(32)22-11-12-23-24(17-22)29-25(28-23)20-13-15-30(16-14-20)26(31)21-9-7-19(8-10-21)18-5-3-2-4-6-18/h2-12,17,20H,13-16H2,1H3,(H,28,29)
InChIKeyIZRDQUXJERSIKQ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.04
Rot. Bonds4

About methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate

methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate (PubChem CID 58494549) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate
PubChem CID58494549
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Namemethyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)[nH]c2c1
InChIInChI=1S/C27H25N3O3/c1-33-27(32)22-11-12-23-24(17-22)29-25(28-23)20-13-15-30(16-14-20)26(31)21-9-7-19(8-10-21)18-5-3-2-4-6-18/h2-12,17,20H,13-16H2,1H3,(H,28,29)
InChIKeyIZRDQUXJERSIKQ-UHFFFAOYSA-N
XLogP5.04
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]phenyl]benzamide;[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methoxy-4-phenylphenyl)methanone;[4-(6-hydroxy-1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;[4-(6-methoxy-1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone;methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate;2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylic acid
CID 159949311
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3,5-dimethoxy-4-methylphenyl)methanone
CID 33112285
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 35348252
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 44565605
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 58494516
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[4-(2-fluorophenyl)phenyl]methanone
CID 46851512
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[6-(3-methoxyphenyl)-3-pyridinyl]methanone
CID 46851997
(3,4-dichlorophenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 108756872
(2-methoxyphenyl)-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 1430066
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-thiophen-2-ylphenyl)methanone
CID 46851674
methyl 4-[(E)-3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 35348901
[4-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 46851350

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate (CID 58494549) is methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)[nH]c2c1.
What is the InChIKey of methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate?
The InChIKey is IZRDQUXJERSIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-33-27(32)22-11-12-23-24(17-22)29-25(28-23)20-13-15-30(16-14-20)26(31)21-9-7-19(8-10-21)18-5-3-2-4-6-18/h2-12,17,20H,13-16H2,1H3,(H,28,29).
What are the key properties of methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate?
methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-phenylbenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 58494549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).