5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole

C25H22F10N2O — CID 87127360

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCC(C)CN1CC(F)(c2ccc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C25H22F10N2O/c1-14(2)11-37-12-21(26,13-37)16-5-3-15(4-6-16)20-10-22(38-36-20,25(33,34)35)17-7-18(23(27,28)29)9-19(8-17)24(30,31)32/h3-9,14H,10-13H2,1-2H3
InChIKeyVJEYOAATAYJFAC-UHFFFAOYSA-N
MW556.44 g/mol
LogP7.44
Rot. Bonds5

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole

5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 87127360) has the molecular formula C25H22F10N2O and a molecular weight of 556.44 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID87127360
Molecular FormulaC25H22F10N2O
Molecular Weight556.44 g/mol
Exact Mass556.16
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCC(C)CN1CC(F)(c2ccc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C25H22F10N2O/c1-14(2)11-37-12-21(26,13-37)16-5-3-15(4-6-16)20-10-22(38-36-20,25(33,34)35)17-7-18(23(27,28)29)9-19(8-17)24(30,31)32/h3-9,14H,10-13H2,1-2H3
InChIKeyVJEYOAATAYJFAC-UHFFFAOYSA-N
XLogP7.44
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 56650296
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 56654058
5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 88582363
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 57489434
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 87127040
1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 56650293
1-cyclopropyl-2-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone
CID 56651298
5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157376
3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-cyclopropyl-3-fluoroazetidine-1-carboxamide
CID 56651990
N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine
CID 143570358
(5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 71679324
N-[1-[4-[5-[3-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]ethyl]-N-(cyanomethyl)acetamide
CID 53378760

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 87127360) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is CC(C)CN1CC(F)(c2ccc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is VJEYOAATAYJFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F10N2O/c1-14(2)11-37-12-21(26,13-37)16-5-3-15(4-6-16)20-10-22(38-36-20,25(33,34)35)17-7-18(23(27,28)29)9-19(8-17)24(30,31)32/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 556.44 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 87127360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).