(3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C14H18F3N3O2S — CID 51937455

IUPAC(3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)n1
InChIInChI=1S/C14H18F3N3O2S/c1-13(2,3)9-6-23-12(18-9)19-11(22)8-4-10(21)20(5-8)7-14(15,16)17/h6,8H,4-5,7H2,1-3H3,(H,18,19,22)/t8-/m0/s1
InChIKeyVYWGOGGCXXOGOV-QMMMGPOBSA-N
MW349.38 g/mol
LogP2.79
Rot. Bonds3

About (3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

(3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 51937455) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is (3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID51937455
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name(3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)c1csc(NC(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)n1
InChIInChI=1S/C14H18F3N3O2S/c1-13(2,3)9-6-23-12(18-9)19-11(22)8-4-10(21)20(5-8)7-14(15,16)17/h6,8H,4-5,7H2,1-3H3,(H,18,19,22)/t8-/m0/s1
InChIKeyVYWGOGGCXXOGOV-QMMMGPOBSA-N
XLogP2.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 51937455) is (3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is CC(C)(C)c1csc(NC(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)n1.
What is the InChIKey of (3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is VYWGOGGCXXOGOV-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/c1-13(2,3)9-6-23-12(18-9)19-11(22)8-4-10(21)20(5-8)7-14(15,16)17/h6,8H,4-5,7H2,1-3H3,(H,18,19,22)/t8-/m0/s1.
What are the key properties of (3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
(3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51937455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).