(2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide

C15H14F3N3OS — CID 6929748

IUPAC(2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide
SMILESN#C[C@H](C(=O)N1CCCC1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3OS/c16-15(17,18)10-4-3-5-11(8-10)20-13(23)12(9-19)14(22)21-6-1-2-7-21/h3-5,8,12H,1-2,6-7H2,(H,20,23)/t12-/m0/s1
InChIKeyZKJGUHMMHVDPOE-LBPRGKRZSA-N
MW341.36 g/mol
LogP3.21
Rot. Bonds3

About (2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide

(2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide (PubChem CID 6929748) has the molecular formula C15H14F3N3OS and a molecular weight of 341.36 g/mol. Its IUPAC name is (2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide
PubChem CID6929748
Molecular FormulaC15H14F3N3OS
Molecular Weight341.36 g/mol
Exact Mass341.08
IUPAC Name(2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide
SMILESN#C[C@H](C(=O)N1CCCC1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3OS/c16-15(17,18)10-4-3-5-11(8-10)20-13(23)12(9-19)14(22)21-6-1-2-7-21/h3-5,8,12H,1-2,6-7H2,(H,20,23)/t12-/m0/s1
InChIKeyZKJGUHMMHVDPOE-LBPRGKRZSA-N
XLogP3.21
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-sulfanylidene-3-[3-(trifluoromethyl)anilino]propanamide
CID 135079925
2-cyano-3-oxo-N-phenyl-3-piperidin-1-ylpropanethioamide
CID 2771542
(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826267
4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 109049168
methyl 2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 170920019
(Z)-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 1475994
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108862166
2-cyano-N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 57174793
2-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 109140728
2-[4-(pyrrolidine-1-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126247714
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide?
The IUPAC name of (2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide (CID 6929748) is (2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide.
What is the SMILES notation for (2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide?
The canonical SMILES for (2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide is N#C[C@H](C(=O)N1CCCC1)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide?
The InChIKey is ZKJGUHMMHVDPOE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14F3N3OS/c16-15(17,18)10-4-3-5-11(8-10)20-13(23)12(9-19)14(22)21-6-1-2-7-21/h3-5,8,12H,1-2,6-7H2,(H,20,23)/t12-/m0/s1.
What are the key properties of (2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide?
(2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide has a molecular weight of 341.36 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-oxo-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]propanethioamide is sourced from PubChem (CID 6929748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).