3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

C23H21F4N3O2 — CID 166763547

IUPAC3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCCC1c1nc(-c2ccc(OC/C=C/c3ccc(F)cc3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C23H21F4N3O2/c1-30-12-2-5-19(30)22-28-21(29-32-22)16-8-11-20(18(14-16)23(25,26)27)31-13-3-4-15-6-9-17(24)10-7-15/h3-4,6-11,14,19H,2,5,12-13H2,1H3/b4-3+
InChIKeyCDPKQYZGDQIEGP-ONEGZZNKSA-N
MW447.43 g/mol
LogP5.75
Rot. Bonds6

About 3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 166763547) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is 3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID166763547
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCN1CCCC1c1nc(-c2ccc(OC/C=C/c3ccc(F)cc3)c(C(F)(F)F)c2)no1
InChIInChI=1S/C23H21F4N3O2/c1-30-12-2-5-19(30)22-28-21(29-32-22)16-8-11-20(18(14-16)23(25,26)27)31-13-3-4-15-6-9-17(24)10-7-15/h3-4,6-11,14,19H,2,5,12-13H2,1H3/b4-3+
InChIKeyCDPKQYZGDQIEGP-ONEGZZNKSA-N
XLogP5.75
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-hydroxypyrrolidine-1-carboximidamide
CID 158293271
(2S)-2-[3-[3-(trifluoromethyl)-4-[(Z)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981537
(2S)-2-[3-[3-(trifluoromethyl)-4-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121256790
(2S)-2-[3-[3-(trifluoromethyl)-4-[3-[2-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 131965040
2-[3-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 121256854
3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 145056901
3-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 86802363
tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 155353119
[(2S)-2-[3-[4-hex-2-enoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 140927087
2,2,2-trifluoroacetate;[(2S)-2-[3-[3-(trifluoromethyl)-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-1-ylidene]methanediamine
CID 131965276
tert-butyl N-[[(2S)-2-[3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]carbamate
CID 137253913
3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 155353226

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 166763547) is 3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is CN1CCCC1c1nc(-c2ccc(OC/C=C/c3ccc(F)cc3)c(C(F)(F)F)c2)no1.
What is the InChIKey of 3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is CDPKQYZGDQIEGP-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H21F4N3O2/c1-30-12-2-5-19(30)22-28-21(29-32-22)16-8-11-20(18(14-16)23(25,26)27)31-13-3-4-15-6-9-17(24)10-7-15/h3-4,6-11,14,19H,2,5,12-13H2,1H3/b4-3+.
What are the key properties of 3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 447.43 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-3-(trifluoromethyl)phenyl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 166763547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).