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

C20H16F3N3O2S — CID 95057486

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

(E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 95057486) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 95057486
• Molecular Formula: C20H16F3N3O2S
• Molecular Weight: 419.43 g/mol
• Exact Mass: 419.09
• IUPAC Name: (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1cccs1)N1CCC[C@H]1c1nc(-c2cccc(C(F)(F)F)c2)no1
• InChI: InChI=1S/C20H16F3N3O2S/c21-20(22,23)14-5-1-4-13(12-14)18-24-19(28-25-18)16-7-2-10-26(16)17(27)9-8-15-6-3-11-29-15/h1,3-6,8-9,11-12,16H,2,7,10H2/b9-8+/t16-/m0/s1
• InChIKey: PHJKIFYDWOWQAK-FDMDGMSGSA-N
• XLogP: 5.19
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.43
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 95057486) is (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cccs1)N1CCC[C@H]1c1nc(-c2cccc(C(F)(F)F)c2)no1.

What is the InChIKey of (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is PHJKIFYDWOWQAK-FDMDGMSGSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c21-20(22,23)14-5-1-4-13(12-14)18-24-19(28-25-18)16-7-2-10-26(16)17(27)9-8-15-6-3-11-29-15/h1,3-6,8-9,11-12,16H,2,7,10H2/b9-8+/t16-/m0/s1.

What are the key properties of (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?

(E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 419.43 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-thiophen-2-yl-1-[(2S)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 95057486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).