5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole

C20H17ClF4N2O — CID 58079755

IUPAC5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole
SMILESCC1(c2cc(Cl)cc(C(F)(F)F)c2)CC(c2ccc(C3(F)CNC3)cc2)=NO1
InChIInChI=1S/C20H17ClF4N2O/c1-18(14-6-15(20(23,24)25)8-16(21)7-14)9-17(27-28-18)12-2-4-13(5-3-12)19(22)10-26-11-19/h2-8,26H,9-11H2,1H3
InChIKeyFRYWYLRHFVMTLE-UHFFFAOYSA-N
MW412.81 g/mol
LogP5.17
Rot. Bonds3

About 5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole

5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole (PubChem CID 58079755) has the molecular formula C20H17ClF4N2O and a molecular weight of 412.81 g/mol. Its IUPAC name is 5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole
PubChem CID58079755
Molecular FormulaC20H17ClF4N2O
Molecular Weight412.81 g/mol
Exact Mass412.10
IUPAC Name5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole
SMILESCC1(c2cc(Cl)cc(C(F)(F)F)c2)CC(c2ccc(C3(F)CNC3)cc2)=NO1
InChIInChI=1S/C20H17ClF4N2O/c1-18(14-6-15(20(23,24)25)8-16(21)7-14)9-17(27-28-18)12-2-4-13(5-3-12)19(22)10-26-11-19/h2-8,26H,9-11H2,1H3
InChIKeyFRYWYLRHFVMTLE-UHFFFAOYSA-N
XLogP5.17
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.81
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]butan-1-one
CID 58079756
(5S)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 71679810
(5R)-5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 71679649
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-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone
CID 58079789
1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one
CID 149219857
N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
CID 58079754
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
5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-1,4,2-dioxazole
CID 162152967
1-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one
CID 147310125
N-[(Z)-methoxyiminomethyl]-4-[5-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-4H-1,2-oxazol-3-yl]benzamide
CID 136968583
[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
CID 59407423

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole?
The IUPAC name of 5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole (CID 58079755) is 5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole is CC1(c2cc(Cl)cc(C(F)(F)F)c2)CC(c2ccc(C3(F)CNC3)cc2)=NO1.
What is the InChIKey of 5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole?
The InChIKey is FRYWYLRHFVMTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O/c1-18(14-6-15(20(23,24)25)8-16(21)7-14)9-17(27-28-18)12-2-4-13(5-3-12)19(22)10-26-11-19/h2-8,26H,9-11H2,1H3.
What are the key properties of 5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole?
5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole has a molecular weight of 412.81 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 58079755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).