(2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C31H36FN3O3 — CID 124766985

IUPAC(2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCN(CCCNC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C31H36FN3O3/c1-3-34(22-23-8-5-4-6-9-23)21-7-20-33-31(37)28-18-19-29(36)35(26-14-16-27(38-2)17-15-26)30(28)24-10-12-25(32)13-11-24/h4-6,8-17,28,30H,3,7,18-22H2,1-2H3,(H,33,37)/t28-,30?/m1/s1
InChIKeyGZALGSHCPGBAGE-KFMIKNBQSA-N
MW517.65 g/mol
LogP5.35
Rot. Bonds11

About (2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide

(2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 124766985) has the molecular formula C31H36FN3O3 and a molecular weight of 517.65 g/mol. Its IUPAC name is (2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID124766985
Molecular FormulaC31H36FN3O3
Molecular Weight517.65 g/mol
Exact Mass517.27
IUPAC Name(2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCCN(CCCNC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C31H36FN3O3/c1-3-34(22-23-8-5-4-6-9-23)21-7-20-33-31(37)28-18-19-29(36)35(26-14-16-27(38-2)17-15-26)30(28)24-10-12-25(32)13-11-24/h4-6,8-17,28,30H,3,7,18-22H2,1-2H3,(H,33,37)/t28-,30?/m1/s1
InChIKeyGZALGSHCPGBAGE-KFMIKNBQSA-N
XLogP5.35
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-1,2-bis(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 42989394
N-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 112767965
2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxopiperidine-3-carboxamide
CID 15994143
1,2-bis(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 55345936
1-(4-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 171320532
1,2-bis(4-methoxyphenyl)-6-oxo-N-(3-pyrazol-1-ylpropyl)piperidine-3-carboxamide
CID 55596931
N-(3-aminopropyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 119408864
(2S,3R)-1,2-bis(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-6-oxopiperidine-3-carboxamide
CID 92653033
(2S,3S)-2-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 26917847
2-(4-methoxyphenyl)-1-methyl-N-[3-(N-methylanilino)propyl]-6-oxopiperidine-3-carboxamide
CID 171143895
(2R,3R)-N-[2-(1H-indol-3-yl)ethyl]-1-(4-methoxyphenyl)-6-oxo-2-phenylpiperidine-3-carboxamide
CID 41254769
2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 22421992

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of (2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 124766985) is (2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide is CCN(CCCNC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of (2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is GZALGSHCPGBAGE-KFMIKNBQSA-N. The full InChI is InChI=1S/C31H36FN3O3/c1-3-34(22-23-8-5-4-6-9-23)21-7-20-33-31(37)28-18-19-29(36)35(26-14-16-27(38-2)17-15-26)30(28)24-10-12-25(32)13-11-24/h4-6,8-17,28,30H,3,7,18-22H2,1-2H3,(H,33,37)/t28-,30?/m1/s1.
What are the key properties of (2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
(2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 517.65 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[3-[benzyl(ethyl)amino]propyl]-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 124766985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).