1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide

C28H28ClN5O2 — CID 66571519

IUPAC1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccncc1)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H28ClN5O2/c29-23-7-5-21(6-8-23)19-34-25-4-2-1-3-24(25)32-26(34)28(36)33-17-12-22(13-18-33)27(35)31-16-11-20-9-14-30-15-10-20/h1-10,14-15,22H,11-13,16-19H2,(H,31,35)
InChIKeyVILORXHTQVWMSG-UHFFFAOYSA-N
MW502.02 g/mol
LogP4.34
Rot. Bonds7

About 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide

1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide (PubChem CID 66571519) has the molecular formula C28H28ClN5O2 and a molecular weight of 502.02 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
PubChem CID66571519
Molecular FormulaC28H28ClN5O2
Molecular Weight502.02 g/mol
Exact Mass501.19
IUPAC Name1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccncc1)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H28ClN5O2/c29-23-7-5-21(6-8-23)19-34-25-4-2-1-3-24(25)32-26(34)28(36)33-17-12-22(13-18-33)27(35)31-16-11-20-9-14-30-15-10-20/h1-10,14-15,22H,11-13,16-19H2,(H,31,35)
InChIKeyVILORXHTQVWMSG-UHFFFAOYSA-N
XLogP4.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide (CID 66571519) is 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide is O=C(NCCc1ccncc1)C1CCN(C(=O)c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The InChIKey is VILORXHTQVWMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O2/c29-23-7-5-21(6-8-23)19-34-25-4-2-1-3-24(25)32-26(34)28(36)33-17-12-22(13-18-33)27(35)31-16-11-20-9-14-30-15-10-20/h1-10,14-15,22H,11-13,16-19H2,(H,31,35).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide has a molecular weight of 502.02 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]benzimidazole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 66571519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).