N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide

C30H33FN4O3 — CID 20887058

IUPACN-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2CCN(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C30H33FN4O3/c1-3-37-24-12-13-28(38-4-2)26(19-24)32-29(36)22-14-16-34(17-15-22)30-33-25-10-5-6-11-27(25)35(30)20-21-8-7-9-23(31)18-21/h5-13,18-19,22H,3-4,14-17,20H2,1-2H3,(H,32,36)
InChIKeyTVZMUAOWCPXTHH-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.88
Rot. Bonds9

About N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide

N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide (PubChem CID 20887058) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
PubChem CID20887058
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC NameN-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2CCN(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)c1
InChIInChI=1S/C30H33FN4O3/c1-3-37-24-12-13-28(38-4-2)26(19-24)32-29(36)22-14-16-34(17-15-22)30-33-25-10-5-6-11-27(25)35(30)20-21-8-7-9-23(31)18-21/h5-13,18-19,22H,3-4,14-17,20H2,1-2H3,(H,32,36)
InChIKeyTVZMUAOWCPXTHH-UHFFFAOYSA-N
XLogP5.88
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-difluorophenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
CID 20887087
N-(2,5-difluorophenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
CID 20887026
1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2,3,4,5,6-pentafluorophenyl)piperidine-4-carboxamide
CID 46261056
1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 20887075
N-[3-(4-ethylpiperazin-1-yl)propyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
CID 20886844
1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 20886832
N-[2-(N-ethylanilino)ethyl]-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
CID 20882940
N-[1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]cyclohexanecarboxamide
CID 90040198
1-[1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 20886884
1-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20883075
N-[2-(3-fluorophenyl)ethyl]-1-(1-methylbenzimidazol-2-yl)piperidine-4-carboxamide
CID 16675649
N-[2-(2,5-dimethoxyphenyl)ethyl]-1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide
CID 20882892

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide (CID 20887058) is N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide is CCOc1ccc(OCC)c(NC(=O)C2CCN(c3nc4ccccc4n3Cc3cccc(F)c3)CC2)c1.
What is the InChIKey of N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?
The InChIKey is TVZMUAOWCPXTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-3-37-24-12-13-28(38-4-2)26(19-24)32-29(36)22-14-16-34(17-15-22)30-33-25-10-5-6-11-27(25)35(30)20-21-8-7-9-23(31)18-21/h5-13,18-19,22H,3-4,14-17,20H2,1-2H3,(H,32,36).
What are the key properties of N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide?
N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxyphenyl)-1-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20887058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).