5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C18H16F3N3OS — CID 110259450

IUPAC5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(C3CCN(Cc4ccsc4)C3)n2)c1
InChIInChI=1S/C18H16F3N3OS/c19-18(20,21)15-3-1-2-13(8-15)16-22-17(25-23-16)14-4-6-24(10-14)9-12-5-7-26-11-12/h1-3,5,7-8,11,14H,4,6,9-10H2
InChIKeyCANPQIBYXQVHND-UHFFFAOYSA-N
MW379.41 g/mol
LogP4.81
Rot. Bonds4

About 5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 110259450) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is 5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID110259450
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cccc(-c2noc(C3CCN(Cc4ccsc4)C3)n2)c1
InChIInChI=1S/C18H16F3N3OS/c19-18(20,21)15-3-1-2-13(8-15)16-22-17(25-23-16)14-4-6-24(10-14)9-12-5-7-26-11-12/h1-3,5,7-8,11,14H,4,6,9-10H2
InChIKeyCANPQIBYXQVHND-UHFFFAOYSA-N
XLogP4.81
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Phenyl-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
CID 1453697
4,4,4-Trifluoro-1-(4-(3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)butan-1-one
CID 24804428
2-(4-Fluorophenyl)-1-[4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]ethanone
CID 52952086
4,4,4-Trifluoro-1-[(R)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-pyrrolidin-1-yl]-butan-1-one
CID 52952731
1-(4-{[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]methyl}piperidin-1-YL)-2-(thiophen-3-YL)ethan-1-one
CID 91906448
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-3-ylmethyl)piperidine-1-carboxamide
CID 118712630
1-Phenylmethanesulfonyl-4-(3-thiophen-2-yl-[1,2,4]oxadiazol-5-yl)-piperidine
CID 653662
3,3,3-Trifluoro-1-[4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]propan-1-one
CID 52952614
4,4,4-Trifluoro-1-[(S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)-pyrrolidin-1-yl]-butan-1-one
CID 52952732
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-1-carboxamide
CID 118712627
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide
CID 118712656
(S)-4-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]-1-{[p-(trifluoromethyl)phenyl]methyl}-2-pyrrolidinone
CID 30842311

Frequently Asked Questions

What is the IUPAC name of 5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 110259450) is 5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cccc(-c2noc(C3CCN(Cc4ccsc4)C3)n2)c1.
What is the InChIKey of 5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is CANPQIBYXQVHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c19-18(20,21)15-3-1-2-13(8-15)16-22-17(25-23-16)14-4-6-24(10-14)9-12-5-7-26-11-12/h1-3,5,7-8,11,14H,4,6,9-10H2.
What are the key properties of 5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 379.41 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 110259450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).