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

C22H22F3N3O2 — CID 155353151

IUPAC3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc(CCc2ccc(-c3noc(C4CCCN4)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-29-17-10-5-14(6-11-17)4-7-15-8-9-16(13-18(15)22(23,24)25)20-27-21(30-28-20)19-3-2-12-26-19/h5-6,8-11,13,19,26H,2-4,7,12H2,1H3
InChIKeyPDBUHABYZXWEJJ-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.97
Rot. Bonds6

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

3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole (PubChem CID 155353151) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
PubChem CID155353151
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc(CCc2ccc(-c3noc(C4CCCN4)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-29-17-10-5-14(6-11-17)4-7-15-8-9-16(13-18(15)22(23,24)25)20-27-21(30-28-20)19-3-2-12-26-19/h5-6,8-11,13,19,26H,2-4,7,12H2,1H3
InChIKeyPDBUHABYZXWEJJ-UHFFFAOYSA-N
XLogP4.97
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 166763496
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-(3,4-dimethoxyphenyl)-5-[(2S)-piperidin-2-yl]-1,2,4-oxadiazole
CID 93251332
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
CID 43627431
3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353226
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-(3-bromo-4-methoxyphenyl)-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 106950830
3-naphthalen-2-yl-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900526
3-(4-fluorophenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 3998388

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole (CID 155353151) is 3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole is COc1ccc(CCc2ccc(-c3noc(C4CCCN4)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
The InChIKey is PDBUHABYZXWEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-29-17-10-5-14(6-11-17)4-7-15-8-9-16(13-18(15)22(23,24)25)20-27-21(30-28-20)19-3-2-12-26-19/h5-6,8-11,13,19,26H,2-4,7,12H2,1H3.
What are the key properties of 3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?
3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole has a molecular weight of 417.43 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 155353151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).