(3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H19F3N4O — CID 100848210

IUPAC(3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCC[C@@H](c3ccn[nH]3)C2)CCN1CC(F)(F)F
InChIInChI=1S/C14H19F3N4O/c15-14(16,17)9-21-7-4-12(13(21)22)20-6-1-2-10(8-20)11-3-5-18-19-11/h3,5,10,12H,1-2,4,6-9H2,(H,18,19)/t10-,12+/m1/s1
InChIKeyGTWBYGOQQCWMIM-PWSUYJOCSA-N
MW316.33 g/mol
LogP1.75
Rot. Bonds3

About (3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

(3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 100848210) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is (3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID100848210
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name(3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](N2CCC[C@@H](c3ccn[nH]3)C2)CCN1CC(F)(F)F
InChIInChI=1S/C14H19F3N4O/c15-14(16,17)9-21-7-4-12(13(21)22)20-6-1-2-10(8-20)11-3-5-18-19-11/h3,5,10,12H,1-2,4,6-9H2,(H,18,19)/t10-,12+/m1/s1
InChIKeyGTWBYGOQQCWMIM-PWSUYJOCSA-N
XLogP1.75
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-phenyl-3-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrrolidin-2-one
CID 95763143
3-[3-(hydroxymethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 111442440
1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 95768722
(3S)-1-tert-butyl-3-(1H-pyrazol-5-yl)piperidine
CID 176612652
(3S)-1-[(2,6-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 124568925
(3S)-1-[2-(4-fluorophenyl)ethyl]-3-(1H-pyrazol-5-yl)piperidine
CID 95845269
1-benzylsulfonyl-3-(1H-pyrazol-5-yl)piperidine
CID 45212473
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
3-(2-methylthiomorpholin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56787375
2,2-difluoro-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 103514888
cyclopropyl-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 62866717
1-[(3,4-difluorophenyl)methyl]-3-(1H-pyrazol-5-yl)piperidine
CID 45200707

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 100848210) is (3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is O=C1[C@@H](N2CCC[C@@H](c3ccn[nH]3)C2)CCN1CC(F)(F)F.
What is the InChIKey of (3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is GTWBYGOQQCWMIM-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H19F3N4O/c15-14(16,17)9-21-7-4-12(13(21)22)20-6-1-2-10(8-20)11-3-5-18-19-11/h3,5,10,12H,1-2,4,6-9H2,(H,18,19)/t10-,12+/m1/s1.
What are the key properties of (3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
(3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 316.33 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 100848210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).