3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide

C16H19F3N2O2S — CID 42511312

IUPAC3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide
SMILESCSCCC(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O2S/c1-24-7-6-14(22)20-12-8-15(23)21(10-12)9-11-4-2-3-5-13(11)16(17,18)19/h2-5,12H,6-10H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyWPGLWLXQQCWJMN-LBPRGKRZSA-N
MW360.40 g/mol
LogP2.68
Rot. Bonds6

About 3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide

3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide (PubChem CID 42511312) has the molecular formula C16H19F3N2O2S and a molecular weight of 360.40 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide
PubChem CID42511312
Molecular FormulaC16H19F3N2O2S
Molecular Weight360.40 g/mol
Exact Mass360.11
IUPAC Name3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide
SMILESCSCCC(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C16H19F3N2O2S/c1-24-7-6-14(22)20-12-8-15(23)21(10-12)9-11-4-2-3-5-13(11)16(17,18)19/h2-5,12H,6-10H2,1H3,(H,20,22)/t12-/m0/s1
InChIKeyWPGLWLXQQCWJMN-LBPRGKRZSA-N
XLogP2.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-oxo-4-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]butanoate
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1-tert-butyl-3-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]urea
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1-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-3-propylurea
CID 42567517
2-hydroxy-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
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N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
CID 56908965
methyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]pentan-2-yl]carbamate
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2-methyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]furan-3-carboxamide
CID 42147175
N-[1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl]-4,4,4-trifluorobutanamide
CID 45222736
N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 42095587
4-methyl-N-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 45223682
4-methyl-N-[(3R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyridine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide?
The IUPAC name of 3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide (CID 42511312) is 3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide is CSCCC(=O)N[C@H]1CC(=O)N(Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide?
The InChIKey is WPGLWLXQQCWJMN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19F3N2O2S/c1-24-7-6-14(22)20-12-8-15(23)21(10-12)9-11-4-2-3-5-13(11)16(17,18)19/h2-5,12H,6-10H2,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of 3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide?
3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide has a molecular weight of 360.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 42511312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).