4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one

C14H14F3N3O2S — CID 52952732

IUPAC4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC[C@H](c2nc(-c3cccs3)no2)C1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)5-3-11(21)20-6-4-9(8-20)13-18-12(19-22-13)10-2-1-7-23-10/h1-2,7,9H,3-6,8H2/t9-/m0/s1
InChIKeyRQBFWGXMSPJGPK-VIFPVBQESA-N
MW345.35 g/mol
LogP3.46
Rot. Bonds4

About 4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 52952732) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID52952732
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CC[C@H](c2nc(-c3cccs3)no2)C1
InChIInChI=1S/C14H14F3N3O2S/c15-14(16,17)5-3-11(21)20-6-4-9(8-20)13-18-12(19-22-13)10-2-1-7-23-10/h1-2,7,9H,3-6,8H2/t9-/m0/s1
InChIKeyRQBFWGXMSPJGPK-VIFPVBQESA-N
XLogP3.46
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,4,4-trifluoro-1-[(3R)-3-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]butan-1-one
CID 57402859
2-thiophen-2-yl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 1453694
1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 52952191
4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 56946259
2-(2-fluorophenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 52952084
5,5,5-trifluoro-1-[4-[3-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pentan-1-one
CID 54579915
1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 87051841
2-(2-methylphenyl)-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 52952293
4-oxo-N-(pyridin-4-ylmethyl)-4-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butanamide
CID 4178179
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107565
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 31107563
(4-bromophenyl)-[(3R)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457358

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one (CID 52952732) is 4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CC[C@H](c2nc(-c3cccs3)no2)C1.
What is the InChIKey of 4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is RQBFWGXMSPJGPK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c15-14(16,17)5-3-11(21)20-6-4-9(8-20)13-18-12(19-22-13)10-2-1-7-23-10/h1-2,7,9H,3-6,8H2/t9-/m0/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 345.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 52952732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).