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

C21H21F3N2O3S — CID 134411739

IUPAC(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)[C@H]1C(=O)N(C)CC[C@@H]1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O3S/c1-26-11-10-15(13-6-5-7-14(12-13)29-21(22,23)24)18(20(26)28)19(27)25-16-8-3-4-9-17(16)30-2/h3-9,12,15,18H,10-11H2,1-2H3,(H,25,27)/t15-,18+/m1/s1
InChIKeyYVIQMNIDYCADKQ-QAPCUYQASA-N
MW438.47 g/mol
LogP4.51
Rot. Bonds5

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

(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (PubChem CID 134411739) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is (3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
PubChem CID134411739
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
SMILESCSc1ccccc1NC(=O)[C@H]1C(=O)N(C)CC[C@@H]1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O3S/c1-26-11-10-15(13-6-5-7-14(12-13)29-21(22,23)24)18(20(26)28)19(27)25-16-8-3-4-9-17(16)30-2/h3-9,12,15,18H,10-11H2,1-2H3,(H,25,27)/t15-,18+/m1/s1
InChIKeyYVIQMNIDYCADKQ-QAPCUYQASA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (CID 134411739) is (3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide is CSc1ccccc1NC(=O)[C@H]1C(=O)N(C)CC[C@@H]1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide?
The InChIKey is YVIQMNIDYCADKQ-QAPCUYQASA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-26-11-10-15(13-6-5-7-14(12-13)29-21(22,23)24)18(20(26)28)19(27)25-16-8-3-4-9-17(16)30-2/h3-9,12,15,18H,10-11H2,1-2H3,(H,25,27)/t15-,18+/m1/s1.
What are the key properties of (3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide?
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide has a molecular weight of 438.47 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 134411739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).