(3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide

C20H16F6N2O3 — CID 134411737

IUPAC(3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
SMILESCN1CC[C@H](c2cccc(OC(F)(F)F)c2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C20H16F6N2O3/c1-28-8-7-12(10-3-2-4-11(9-10)31-20(24,25)26)15(19(28)30)18(29)27-14-6-5-13(21)16(22)17(14)23/h2-6,9,12,15H,7-8H2,1H3,(H,27,29)/t12-,15+/m1/s1
InChIKeyQIAFYNYVTQSJJY-DOMZBBRYSA-N
MW446.35 g/mol
LogP4.20
Rot. Bonds4

About (3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide

(3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide (PubChem CID 134411737) has the molecular formula C20H16F6N2O3 and a molecular weight of 446.35 g/mol. Its IUPAC name is (3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
PubChem CID134411737
Molecular FormulaC20H16F6N2O3
Molecular Weight446.35 g/mol
Exact Mass446.11
IUPAC Name(3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
SMILESCN1CC[C@H](c2cccc(OC(F)(F)F)c2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C20H16F6N2O3/c1-28-8-7-12(10-3-2-4-11(9-10)31-20(24,25)26)15(19(28)30)18(29)27-14-6-5-13(21)16(22)17(14)23/h2-6,9,12,15H,7-8H2,1H3,(H,27,29)/t12-,15+/m1/s1
InChIKeyQIAFYNYVTQSJJY-DOMZBBRYSA-N
XLogP4.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-methyl-4-(4-methylphenyl)-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 134412121
(3S,4S)-1-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 134411933
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
4-[3-(difluoromethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopiperidine-3-carboxamide;4-[3-(difluoromethyl)phenyl]-N-(2-fluorophenyl)-2-oxopiperidine-3-carboxamide;4-[3-(difluoromethyl)phenyl]-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide;(3S)-N-(2,3-difluorophenyl)-4-(4-fluorophenyl)-1-methyl-2-oxopiperidine-3-carboxamide;(3R)-4-(4-fluorophenyl)-N-(2-methylphenyl)-2-oxopiperidine-3-carboxamide
CID 157240963
(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416112
(3R,4R)-N-(2,3-difluorophenyl)-4-(3-methoxy-5-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412693
(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412202
N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412548
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134416094
(3S,4S)-N-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
(3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134412509

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide (CID 134411737) is (3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide is CN1CC[C@H](c2cccc(OC(F)(F)F)c2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O.
What is the InChIKey of (3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
The InChIKey is QIAFYNYVTQSJJY-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H16F6N2O3/c1-28-8-7-12(10-3-2-4-11(9-10)31-20(24,25)26)15(19(28)30)18(29)27-14-6-5-13(21)16(22)17(14)23/h2-6,9,12,15H,7-8H2,1H3,(H,27,29)/t12-,15+/m1/s1.
What are the key properties of (3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide?
(3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide has a molecular weight of 446.35 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 134411737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).