5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

C21H21F3N2O2 — CID 2741809

IUPAC5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1ccc(C(C)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C21H21F3N2O2/c1-13(2)12-15-4-6-16(7-5-15)14(3)20-25-19(26-28-20)17-8-10-18(11-9-17)27-21(22,23)24/h4-11,13-14H,12H2,1-3H3
InChIKeyMQKTXWOWFGVYAT-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.99
Rot. Bonds6

About 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 2741809) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID2741809
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
SMILESCC(C)Cc1ccc(C(C)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1
InChIInChI=1S/C21H21F3N2O2/c1-13(2)12-15-4-6-16(7-5-15)14(3)20-25-19(26-28-20)17-8-10-18(11-9-17)27-21(22,23)24/h4-11,13-14H,12H2,1-3H3
InChIKeyMQKTXWOWFGVYAT-UHFFFAOYSA-N
XLogP5.99
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)-5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,2,4-oxadiazole
CID 143910181
4-[5-[1-[4-(2-methylpropyl)phenyl]ethyl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 25110130
5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46329651
(2S)-2-(methylamino)-2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 145159612
fluoro-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 141345284
5-(chloromethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 50928509
2-[(4Z)-4-[(Z)-2-methylbut-2-enylidene]-5-methylidene-1H-pyrrol-3-yl]-1-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 145159605
N-[2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]-4-(trifluoromethoxy)benzamide
CID 51133659
(1S)-1-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine;hydrochloride
CID 119999979
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
5-[1-(4-methylphenoxy)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17383688
3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole
CID 99827635

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole (CID 2741809) is 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is CC(C)Cc1ccc(C(C)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1.
What is the InChIKey of 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is MQKTXWOWFGVYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-13(2)12-15-4-6-16(7-5-15)14(3)20-25-19(26-28-20)17-8-10-18(11-9-17)27-21(22,23)24/h4-11,13-14H,12H2,1-3H3.
What are the key properties of 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole?
5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 390.41 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 2741809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).