(3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C19H18F3N3O2S — CID 134412587

IUPAC(3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCSc1ccncc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-25-10-13(11-3-5-12(6-4-11)19(20,21)22)16(18(25)27)17(26)24-14-9-23-8-7-15(14)28-2/h3-9,13,16H,10H2,1-2H3,(H,24,26)/t13-,16+/m1/s1
InChIKeyFFDYYFQHUXUDSD-CJNGLKHVSA-N
MW409.43 g/mol
LogP3.63
Rot. Bonds4

About (3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412587) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is (3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412587
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name(3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCSc1ccncc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3O2S/c1-25-10-13(11-3-5-12(6-4-11)19(20,21)22)16(18(25)27)17(26)24-14-9-23-8-7-15(14)28-2/h3-9,13,16H,10H2,1-2H3,(H,24,26)/t13-,16+/m1/s1
InChIKeyFFDYYFQHUXUDSD-CJNGLKHVSA-N
XLogP3.63
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.63
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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Related Compounds

(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-[4-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 134412651
(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide
CID 134412390
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
(3R,4R)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412441
(3R,4R)-N-(2,3-dichloro-4-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412359
(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134415963
(3R,4R)-1-methyl-2-oxo-N-(2,3,5,6-tetrafluoro-4-pyridinyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412376
(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412321
(3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412268
(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-3-carboxamide
CID 134412480
(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412466

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412587) is (3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CSc1ccncc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is FFDYYFQHUXUDSD-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-25-10-13(11-3-5-12(6-4-11)19(20,21)22)16(18(25)27)17(26)24-14-9-23-8-7-15(14)28-2/h3-9,13,16H,10H2,1-2H3,(H,24,26)/t13-,16+/m1/s1.
What are the key properties of (3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 409.43 g/mol, XLogP of 3.63, 4 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-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).