(2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane

C27H28Cl2N2O3 — CID 143819886

IUPAC(2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane
SMILESCC.Cc1ccc(O)c([C@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)C2C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C25H22Cl2N2O3.C2H6/c1-14-8-9-21(30)20(10-14)24-23(25(32)28-18-7-3-6-17(27)12-18)19(13-22(31)29-24)15-4-2-5-16(26)11-15;1-2/h2-12,19,23-24,30H,13H2,1H3,(H,28,32)(H,29,31);1-2H3/t19-,23?,24+;/m0./s1
InChIKeyUUIXBGUYAKENCG-FMGHLJLYSA-N
MW499.44 g/mol
LogP6.63
Rot. Bonds4

About (2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane

(2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane (PubChem CID 143819886) has the molecular formula C27H28Cl2N2O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is (2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane.

Molecular Properties

Compound Name(2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane
PubChem CID143819886
Molecular FormulaC27H28Cl2N2O3
Molecular Weight499.44 g/mol
Exact Mass498.15
IUPAC Name(2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane
SMILESCC.Cc1ccc(O)c([C@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)C2C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C25H22Cl2N2O3.C2H6/c1-14-8-9-21(30)20(10-14)24-23(25(32)28-18-7-3-6-17(27)12-18)19(13-22(31)29-24)15-4-2-5-16(26)11-15;1-2/h2-12,19,23-24,30H,13H2,1H3,(H,28,32)(H,29,31);1-2H3/t19-,23?,24+;/m0./s1
InChIKeyUUIXBGUYAKENCG-FMGHLJLYSA-N
XLogP6.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-(3-chlorophenyl)-2-(2-cyclohexyloxy-5-methylphenyl)-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
CID 143820122
(2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(4-methylphenoxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
CID 143819937
(2S,4R)-N-(3-chlorophenyl)-2-[5-fluoro-2-(oxan-4-yloxy)phenyl]-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
CID 143819947
chlorobenzene;(2S)-N-(3-chlorophenyl)-2-(3-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 143538627
4-N-(3-chlorophenyl)-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109150478
(3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide
CID 70639487
N,4-bis(3-chlorophenyl)-2-(2,2-dimethylpropyl)pyrrolidine-3-carboxamide
CID 138744601
ethyl 3-(3-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 105360299
(2R,3S)-3-(3-chlorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 129366152
5-(3-chlorophenyl)-N-(3-methylphenyl)pyrazolidine-3-carboxamide
CID 74623711
(1S)-N-(3-chlorophenyl)-2,2-bis(3-methylphenyl)cyclopropane-1-carboxamide
CID 7033241
(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 880928

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane?
The IUPAC name of (2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane (CID 143819886) is (2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane.
What is the SMILES notation for (2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane?
The canonical SMILES for (2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane is CC.Cc1ccc(O)c([C@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)C2C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of (2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane?
The InChIKey is UUIXBGUYAKENCG-FMGHLJLYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3.C2H6/c1-14-8-9-21(30)20(10-14)24-23(25(32)28-18-7-3-6-17(27)12-18)19(13-22(31)29-24)15-4-2-5-16(26)11-15;1-2/h2-12,19,23-24,30H,13H2,1H3,(H,28,32)(H,29,31);1-2H3/t19-,23?,24+;/m0./s1.
What are the key properties of (2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane?
(2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane has a molecular weight of 499.44 g/mol, XLogP of 6.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane is sourced from PubChem (CID 143819886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).