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

C20H10F6N2OS — CID 118576467

IUPAC3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2ncon2)cc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)c1
InChIInChI=1S/C20H10F6N2OS/c21-19(22,23)14-7-12(6-13(8-14)18-27-10-29-28-18)16-9-15(11-4-2-1-3-5-11)17(30-16)20(24,25)26/h1-10H
InChIKeyHUJCDYOZPBTKKQ-UHFFFAOYSA-N
MW440.37 g/mol
LogP7.17
Rot. Bonds3

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

3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 118576467) has the molecular formula C20H10F6N2OS and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID118576467
Molecular FormulaC20H10F6N2OS
Molecular Weight440.37 g/mol
Exact Mass440.04
IUPAC Name3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2ncon2)cc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)c1
InChIInChI=1S/C20H10F6N2OS/c21-19(22,23)14-7-12(6-13(8-14)18-27-10-29-28-18)16-9-15(11-4-2-1-3-5-11)17(30-16)20(24,25)26/h1-10H
InChIKeyHUJCDYOZPBTKKQ-UHFFFAOYSA-N
XLogP7.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222956
(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095172
5-Methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 59434162
3-[4-(Trifluoromethylsulfanyl)phenyl]-1,2,4-oxadiazole
CID 91185299
5-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123427460
3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123999358
(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-5-amine
CID 126634083
(5S)-5-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 134480127
N-[(4-fluoro-3-thiophen-2-ylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395642
3-[4-Phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 154454022
(3S)-3-[3-fluoro-5-[3-(1,2,4-oxadiazol-3-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1-methylidene-1-oxo-2H-1,4-thiazin-5-amine
CID 162225844
3-(4-Phenylsulfanylphenyl)-1,2,4-oxadiazole
CID 91012379

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 118576467) is 3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cc(-c2ncon2)cc(-c2cc(-c3ccccc3)c(C(F)(F)F)s2)c1.
What is the InChIKey of 3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is HUJCDYOZPBTKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6N2OS/c21-19(22,23)14-7-12(6-13(8-14)18-27-10-29-28-18)16-9-15(11-4-2-1-3-5-11)17(30-16)20(24,25)26/h1-10H.
What are the key properties of 3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 440.37 g/mol, XLogP of 7.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118576467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).