1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide

C27H29FN2O3 — CID 42870440

IUPAC1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(c3ccc(F)cc3)N(Cc3ccccc3)C2)c(OC)c1
InChIInChI=1S/C27H29FN2O3/c1-32-23-13-14-24(26(16-23)33-2)29-27(31)21-10-15-25(20-8-11-22(28)12-9-20)30(18-21)17-19-6-4-3-5-7-19/h3-9,11-14,16,21,25H,10,15,17-18H2,1-2H3,(H,29,31)
InChIKeyCRYUMTWCCRVSCH-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.43
Rot. Bonds7

About 1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide

1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide (PubChem CID 42870440) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide
PubChem CID42870440
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(c3ccc(F)cc3)N(Cc3ccccc3)C2)c(OC)c1
InChIInChI=1S/C27H29FN2O3/c1-32-23-13-14-24(26(16-23)33-2)29-27(31)21-10-15-25(20-8-11-22(28)12-9-20)30(18-21)17-19-6-4-3-5-7-19/h3-9,11-14,16,21,25H,10,15,17-18H2,1-2H3,(H,29,31)
InChIKeyCRYUMTWCCRVSCH-UHFFFAOYSA-N
XLogP5.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-benzyl-3-N-(2,4-dimethoxyphenyl)-6-phenylpiperidine-1,3-dicarboxamide
CID 42868538
1-benzyl-N-cyclopropyl-6-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 42849765
1-(4-chlorobenzoyl)-N-(2,4-dimethoxyphenyl)-6-phenylpiperidine-3-carboxamide
CID 46069307
N-(2,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183565
(3R)-1-benzyl-N-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40602528
N-(2,4-dimethoxyphenyl)-5-(4-fluoro-3-methylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 42869899
(3S,6S)-N-[2-(4-methoxyphenyl)ethyl]-1-[(3-methoxyphenyl)methyl]-6-phenylpiperidine-3-carboxamide
CID 92984850
N-(2,5-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43920049
(3R,6S)-1-[(3-methoxyphenyl)methyl]-6-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 129426509
(3R)-1-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 93490919
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 3746097
(3S,6S)-1-benzyl-N-(cyclopropylmethyl)-6-phenylpiperidine-3-carboxamide
CID 98754943

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide (CID 42870440) is 1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide is COc1ccc(NC(=O)C2CCC(c3ccc(F)cc3)N(Cc3ccccc3)C2)c(OC)c1.
What is the InChIKey of 1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide?
The InChIKey is CRYUMTWCCRVSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-32-23-13-14-24(26(16-23)33-2)29-27(31)21-10-15-25(20-8-11-22(28)12-9-20)30(18-21)17-19-6-4-3-5-7-19/h3-9,11-14,16,21,25H,10,15,17-18H2,1-2H3,(H,29,31).
What are the key properties of 1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide?
1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 42870440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).