(4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C18H14F3N3O2S — CID 30842311

IUPAC(4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1C[C@H](c2nc(-c3cccs3)no2)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)13-5-3-11(4-6-13)9-24-10-12(8-15(24)25)17-22-16(23-26-17)14-2-1-7-27-14/h1-7,12H,8-10H2/t12-/m0/s1
InChIKeyGVHVULMKPLBQFQ-LBPRGKRZSA-N
MW393.39 g/mol
LogP4.33
Rot. Bonds4

About (4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

(4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 30842311) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is (4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID30842311
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name(4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1C[C@H](c2nc(-c3cccs3)no2)CN1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O2S/c19-18(20,21)13-5-3-11(4-6-13)9-24-10-12(8-15(24)25)17-22-16(23-26-17)14-2-1-7-27-14/h1-7,12H,8-10H2/t12-/m0/s1
InChIKeyGVHVULMKPLBQFQ-LBPRGKRZSA-N
XLogP4.33
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 30842311) is (4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is O=C1C[C@H](c2nc(-c3cccs3)no2)CN1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is GVHVULMKPLBQFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c19-18(20,21)13-5-3-11(4-6-13)9-24-10-12(8-15(24)25)17-22-16(23-26-17)14-2-1-7-27-14/h1-7,12H,8-10H2/t12-/m0/s1.
What are the key properties of (4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
(4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 393.39 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 30842311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).