3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole

C25H28F3N3O — CID 166763496

IUPAC3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(CCc2ccc(-c3noc(C4CCCN4)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O/c1-24(2,3)19-12-7-16(8-13-19)6-9-17-10-11-18(15-20(17)25(26,27)28)22-30-23(32-31-22)21-5-4-14-29-21/h7-8,10-13,15,21,29H,4-6,9,14H2,1-3H3
InChIKeyWITLIGIVYJGGLA-UHFFFAOYSA-N
MW443.51 g/mol
LogP6.26
Rot. Bonds5

About 3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole

3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole (PubChem CID 166763496) has the molecular formula C25H28F3N3O and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
PubChem CID166763496
Molecular FormulaC25H28F3N3O
Molecular Weight443.51 g/mol
Exact Mass443.22
IUPAC Name3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(CCc2ccc(-c3noc(C4CCCN4)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C25H28F3N3O/c1-24(2,3)19-12-7-16(8-13-19)6-9-17-10-11-18(15-20(17)25(26,27)28)22-30-23(32-31-22)21-5-4-14-29-21/h7-8,10-13,15,21,29H,4-6,9,14H2,1-3H3
InChIKeyWITLIGIVYJGGLA-UHFFFAOYSA-N
XLogP6.26
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353151
5-pyrrolidin-2-yl-3-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-1,2,4-oxadiazole
CID 131981134
4-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)-2-(trifluoromethyl)phenol
CID 136967991
3-(4-ethylphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 43627431
3-[4-but-3-enoxy-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 166763514
3-(4-ethylphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 119999990
3-(4-ethylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole
CID 43627432
3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353226
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388
3-(4-fluoro-3-methylphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93350964
3-naphthalen-2-yl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900526
3-(4-methylphenyl)-5-piperidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 75526655

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole (CID 166763496) is 3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole is CC(C)(C)c1ccc(CCc2ccc(-c3noc(C4CCCN4)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The InChIKey is WITLIGIVYJGGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O/c1-24(2,3)19-12-7-16(8-13-19)6-9-17-10-11-18(15-20(17)25(26,27)28)22-30-23(32-31-22)21-5-4-14-29-21/h7-8,10-13,15,21,29H,4-6,9,14H2,1-3H3.
What are the key properties of 3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole has a molecular weight of 443.51 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 166763496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).