1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide

C28H31ClN2O — CID 134798048

IUPAC1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
SMILESCc1ccc(-c2ccccc2CN2CCC(C(=O)NCCc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C28H31ClN2O/c1-21-11-12-24(19-27(21)29)26-10-6-5-9-25(26)20-31-17-14-23(15-18-31)28(32)30-16-13-22-7-3-2-4-8-22/h2-12,19,23H,13-18,20H2,1H3,(H,30,32)
InChIKeyGFFBOPIMXGKHIP-UHFFFAOYSA-N
MW447.02 g/mol
LogP5.89
Rot. Bonds7

About 1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide

1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide (PubChem CID 134798048) has the molecular formula C28H31ClN2O and a molecular weight of 447.02 g/mol. Its IUPAC name is 1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
PubChem CID134798048
Molecular FormulaC28H31ClN2O
Molecular Weight447.02 g/mol
Exact Mass446.21
IUPAC Name1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
SMILESCc1ccc(-c2ccccc2CN2CCC(C(=O)NCCc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C28H31ClN2O/c1-21-11-12-24(19-27(21)29)26-10-6-5-9-25(26)20-31-17-14-23(15-18-31)28(32)30-16-13-22-7-3-2-4-8-22/h2-12,19,23H,13-18,20H2,1H3,(H,30,32)
InChIKeyGFFBOPIMXGKHIP-UHFFFAOYSA-N
XLogP5.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide (CID 134798048) is 1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide is Cc1ccc(-c2ccccc2CN2CCC(C(=O)NCCc3ccccc3)CC2)cc1Cl.
What is the InChIKey of 1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide?
The InChIKey is GFFBOPIMXGKHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O/c1-21-11-12-24(19-27(21)29)26-10-6-5-9-25(26)20-31-17-14-23(15-18-31)28(32)30-16-13-22-7-3-2-4-8-22/h2-12,19,23H,13-18,20H2,1H3,(H,30,32).
What are the key properties of 1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide?
1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide has a molecular weight of 447.02 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2-phenylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 134798048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).