(Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

C14H12F3N3O2S — CID 129447759

IUPAC(Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1cccs1)N1CC[C@H](c2noc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H12F3N3O2S/c15-14(16,17)13-18-12(19-22-13)9-5-6-20(8-9)11(21)4-3-10-2-1-7-23-10/h1-4,7,9H,5-6,8H2/b4-3-/t9-/m0/s1
InChIKeyNAHDDXBVXPLEBK-TYRPZCRBSA-N
MW343.33 g/mol
LogP3.18
Rot. Bonds3

About (Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one

(Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 129447759) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is (Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID129447759
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Name(Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C\c1cccs1)N1CC[C@H](c2noc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H12F3N3O2S/c15-14(16,17)13-18-12(19-22-13)9-5-6-20(8-9)11(21)4-3-10-2-1-7-23-10/h1-4,7,9H,5-6,8H2/b4-3-/t9-/m0/s1
InChIKeyNAHDDXBVXPLEBK-TYRPZCRBSA-N
XLogP3.18
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-phenyl-1-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 129447731
(Z)-3-(2,5-difluorophenyl)-1-[3-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 119102370
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
furan-3-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129417650
(1-methylpyrrol-2-yl)-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129417627
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
2-phenoxy-1-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 129417967
(2-methylpyrazol-3-yl)-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129416553
(E)-3-(furan-2-yl)-1-[(3R)-3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 124891869
2-(2-chloro-6-fluorophenyl)-1-[(3R)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]ethanone
CID 129417108
[(2R)-oxolan-2-yl]-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129417973
oxan-4-yl-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]methanone
CID 129416204

Frequently Asked Questions

What is the IUPAC name of (Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 129447759) is (Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C\c1cccs1)N1CC[C@H](c2noc(C(F)(F)F)n2)C1.
What is the InChIKey of (Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NAHDDXBVXPLEBK-TYRPZCRBSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c15-14(16,17)13-18-12(19-22-13)9-5-6-20(8-9)11(21)4-3-10-2-1-7-23-10/h1-4,7,9H,5-6,8H2/b4-3-/t9-/m0/s1.
What are the key properties of (Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one?
(Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 343.33 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-thiophen-2-yl-1-[(3S)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 129447759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).