(3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide

C25H25ClFN3O4S — CID 92887113

IUPAC(3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
SMILESCc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)cc3Cl)C2)cc1
InChIInChI=1S/C25H25ClFN3O4S/c1-16-5-7-18(8-6-16)9-12-23-24(17(2)29-34-23)35(32,33)30-13-3-4-19(15-30)25(31)28-22-11-10-20(27)14-21(22)26/h5-12,14,19H,3-4,13,15H2,1-2H3,(H,28,31)/b12-9+/t19-/m1/s1
InChIKeyMXNQMUHEAWEYSB-VSRDTVRMSA-N
MW518.01 g/mol
LogP5.29
Rot. Bonds6

About (3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide

(3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 92887113) has the molecular formula C25H25ClFN3O4S and a molecular weight of 518.01 g/mol. Its IUPAC name is (3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID92887113
Molecular FormulaC25H25ClFN3O4S
Molecular Weight518.01 g/mol
Exact Mass517.12
IUPAC Name(3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
SMILESCc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)cc3Cl)C2)cc1
InChIInChI=1S/C25H25ClFN3O4S/c1-16-5-7-18(8-6-16)9-12-23-24(17(2)29-34-23)35(32,33)30-13-3-4-19(15-30)25(31)28-22-11-10-20(27)14-21(22)26/h5-12,14,19H,3-4,13,15H2,1-2H3,(H,28,31)/b12-9+/t19-/m1/s1
InChIKeyMXNQMUHEAWEYSB-VSRDTVRMSA-N
XLogP5.29
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 22576701
N-(4-chloro-2-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283795
N-(2,4-difluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351408
(3R)-N-(2-methoxy-5-methylphenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887115
(3S)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 92887318
(3S)-N-(2,4-difluorophenyl)-1-[[5-[(E)-2-(2,5-dimethylphenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887254
N-(2-chloro-4-fluorophenyl)-1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-4-carboxamide
CID 46351930
(3R)-N-(2,4-difluorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864679
(3R)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-(3-methylsulfanylphenyl)piperidine-3-carboxamide
CID 92864633
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-fluoro-2-methylphenyl)piperidine-3-carboxamide
CID 24531918
(3S)-N-(2,5-difluorophenyl)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864656
N-(4-cyanophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283785

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide (CID 92887113) is (3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is Cc1ccc(/C=C/c2onc(C)c2S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)cc3Cl)C2)cc1.
What is the InChIKey of (3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is MXNQMUHEAWEYSB-VSRDTVRMSA-N. The full InChI is InChI=1S/C25H25ClFN3O4S/c1-16-5-7-18(8-6-16)9-12-23-24(17(2)29-34-23)35(32,33)30-13-3-4-19(15-30)25(31)28-22-11-10-20(27)14-21(22)26/h5-12,14,19H,3-4,13,15H2,1-2H3,(H,28,31)/b12-9+/t19-/m1/s1.
What are the key properties of (3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide?
(3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 518.01 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-chloro-4-fluorophenyl)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 92887113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).