N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide

C28H32ClN3O — CID 46948668

IUPACN-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
SMILESCc1cccnc1C(NC(=O)C1CCN(CCCc2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN3O/c1-21-7-5-17-30-26(21)27(23-11-13-25(29)14-12-23)31-28(33)24-15-19-32(20-16-24)18-6-10-22-8-3-2-4-9-22/h2-5,7-9,11-14,17,24,27H,6,10,15-16,18-20H2,1H3,(H,31,33)
InChIKeyYMKLDOJWJRESIM-UHFFFAOYSA-N
MW462.04 g/mol
LogP5.59
Rot. Bonds8

About N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide

N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide (PubChem CID 46948668) has the molecular formula C28H32ClN3O and a molecular weight of 462.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
PubChem CID46948668
Molecular FormulaC28H32ClN3O
Molecular Weight462.04 g/mol
Exact Mass461.22
IUPAC NameN-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
SMILESCc1cccnc1C(NC(=O)C1CCN(CCCc2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C28H32ClN3O/c1-21-7-5-17-30-26(21)27(23-11-13-25(29)14-12-23)31-28(33)24-15-19-32(20-16-24)18-6-10-22-8-3-2-4-9-22/h2-5,7-9,11-14,17,24,27H,6,10,15-16,18-20H2,1H3,(H,31,33)
InChIKeyYMKLDOJWJRESIM-UHFFFAOYSA-N
XLogP5.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.04
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide (CID 46948668) is N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide is Cc1cccnc1C(NC(=O)C1CCN(CCCc2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide?
The InChIKey is YMKLDOJWJRESIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O/c1-21-7-5-17-30-26(21)27(23-11-13-25(29)14-12-23)31-28(33)24-15-19-32(20-16-24)18-6-10-22-8-3-2-4-9-22/h2-5,7-9,11-14,17,24,27H,6,10,15-16,18-20H2,1H3,(H,31,33).
What are the key properties of N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide?
N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide has a molecular weight of 462.04 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-(3-methyl-2-pyridinyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 46948668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).