(3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H18F3N3OS — CID 124726579

IUPAC(3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCCC[C@H]2c2nccs2)CCN1CC(F)(F)F
InChIInChI=1S/C14H18F3N3OS/c15-14(16,17)9-19-7-4-11(13(19)21)20-6-2-1-3-10(20)12-18-5-8-22-12/h5,8,10-11H,1-4,6-7,9H2/t10-,11-/m0/s1
InChIKeyCCRYSYXDVYDTER-QWRGUYRKSA-N
MW333.38 g/mol
LogP2.83
Rot. Bonds3

About (3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 124726579) has the molecular formula C14H18F3N3OS and a molecular weight of 333.38 g/mol. Its IUPAC name is (3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID124726579
Molecular FormulaC14H18F3N3OS
Molecular Weight333.38 g/mol
Exact Mass333.11
IUPAC Name(3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCCC[C@H]2c2nccs2)CCN1CC(F)(F)F
InChIInChI=1S/C14H18F3N3OS/c15-14(16,17)9-19-7-4-11(13(19)21)20-6-2-1-3-10(20)12-18-5-8-22-12/h5,8,10-11H,1-4,6-7,9H2/t10-,11-/m0/s1
InChIKeyCCRYSYXDVYDTER-QWRGUYRKSA-N
XLogP2.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 124726579) is (3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1[C@@H](N2CCCC[C@H]2c2nccs2)CCN1CC(F)(F)F.
What is the InChIKey of (3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is CCRYSYXDVYDTER-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H18F3N3OS/c15-14(16,17)9-19-7-4-11(13(19)21)20-6-2-1-3-10(20)12-18-5-8-22-12/h5,8,10-11H,1-4,6-7,9H2/t10-,11-/m0/s1.
What are the key properties of (3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 333.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2S)-2-(1,3-thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 124726579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).