(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

C25H23Cl2FN2O3 — CID 173476221

IUPAC(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(F)cc1[C@@H]1NC(=O)C[C@@H](C2C=CC=C(Cl)C2)[C@@H]1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H23Cl2FN2O3/c1-33-21-9-8-17(28)12-20(21)24-23(25(32)29-18-7-3-6-16(27)11-18)19(13-22(31)30-24)14-4-2-5-15(26)10-14/h2-9,11-12,14,19,23-24H,10,13H2,1H3,(H,29,32)(H,30,31)/t14?,19-,23-,24-/m0/s1
InChIKeyGDEDRUHXASQTJH-NWTSZWGISA-N
MW489.37 g/mol
LogP5.62
Rot. Bonds5

About (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide

(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (PubChem CID 173476221) has the molecular formula C25H23Cl2FN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
PubChem CID173476221
Molecular FormulaC25H23Cl2FN2O3
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC Name(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc(F)cc1[C@@H]1NC(=O)C[C@@H](C2C=CC=C(Cl)C2)[C@@H]1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H23Cl2FN2O3/c1-33-21-9-8-17(28)12-20(21)24-23(25(32)29-18-7-3-6-16(27)11-18)19(13-22(31)30-24)14-4-2-5-15(26)10-14/h2-9,11-12,14,19,23-24H,10,13H2,1H3,(H,29,32)(H,30,31)/t14?,19-,23-,24-/m0/s1
InChIKeyGDEDRUHXASQTJH-NWTSZWGISA-N
XLogP5.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide with MolForge

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Related Compounds

(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
(3R,5R)-N,3-bis(3-chlorophenyl)-5-(5-methylcyclohexa-2,4-dien-1-yl)-7-oxoazepane-4-carboxamide
CID 70639487
(2S,4R)-N-(3-chlorophenyl)-2-(2-cyclohexyloxy-5-methylphenyl)-4-(3-fluorophenyl)-6-oxopiperidine-3-carboxamide
CID 143820122
(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(3-fluorophenyl)-1-[4-(3-methylsulfonylpropyl)piperazine-1-carbonyl]piperidine-3-carboxamide
CID 173476226
(2S,4R)-N,4-bis(3-chlorophenyl)-2-(2-hydroxy-5-methylphenyl)-6-oxopiperidine-3-carboxamide;ethane
CID 143819886
2-N-(3-chlorophenyl)-1-N-(3,4-dimethoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109142885
(1S,12R)-N-(3-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 880928
1-N-(3-chloro-4-methoxyphenyl)-2-N-(3-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109143261
N-(3-chlorophenyl)-6-methoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 2982961
chlorobenzene;(2S)-N-(3-chlorophenyl)-2-(3-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 143538627
N-(3-chlorophenyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188478

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide (CID 173476221) is (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is COc1ccc(F)cc1[C@@H]1NC(=O)C[C@@H](C2C=CC=C(Cl)C2)[C@@H]1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
The InChIKey is GDEDRUHXASQTJH-NWTSZWGISA-N. The full InChI is InChI=1S/C25H23Cl2FN2O3/c1-33-21-9-8-17(28)12-20(21)24-23(25(32)29-18-7-3-6-16(27)11-18)19(13-22(31)30-24)14-4-2-5-15(26)10-14/h2-9,11-12,14,19,23-24H,10,13H2,1H3,(H,29,32)(H,30,31)/t14?,19-,23-,24-/m0/s1.
What are the key properties of (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide?
(2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide has a molecular weight of 489.37 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(5-chlorocyclohexa-2,4-dien-1-yl)-N-(3-chlorophenyl)-2-(5-fluoro-2-methoxyphenyl)-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 173476221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).