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

C24H23ClF4N2O2 — CID 58079756

IUPAC1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)cc(C(F)(F)F)c4)C3)cc2)C1
InChIInChI=1S/C24H23ClF4N2O2/c1-3-4-21(32)31-13-23(26,14-31)16-7-5-15(6-8-16)20-12-22(2,33-30-20)17-9-18(24(27,28)29)11-19(25)10-17/h5-11H,3-4,12-14H2,1-2H3
InChIKeyBBZROSMRZJVLRY-UHFFFAOYSA-N
MW482.91 g/mol
LogP6.21
Rot. Bonds5

About 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

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 (PubChem CID 58079756) has the molecular formula C24H23ClF4N2O2 and a molecular weight of 482.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]butan-1-one
PubChem CID58079756
Molecular FormulaC24H23ClF4N2O2
Molecular Weight482.91 g/mol
Exact Mass482.14
IUPAC Name1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)cc(C(F)(F)F)c4)C3)cc2)C1
InChIInChI=1S/C24H23ClF4N2O2/c1-3-4-21(32)31-13-23(26,14-31)16-7-5-15(6-8-16)20-12-22(2,33-30-20)17-9-18(24(27,28)29)11-19(25)10-17/h5-11H,3-4,12-14H2,1-2H3
InChIKeyBBZROSMRZJVLRY-UHFFFAOYSA-N
XLogP6.21
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone
CID 58079789
5-[3-chloro-5-(trifluoromethyl)phenyl]-3-[4-(3-fluoroazetidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole
CID 58079755
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
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
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-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-5,5,5-trifluoropentan-2-one
CID 149219857
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-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]sulfanyl-5,5,5-trifluoropentan-2-one
CID 147310125
4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoic acid
CID 118052673
1-[4-[5-(3-chloro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(2,2,2-trifluoroethyl)benzoyl]imidazolidin-4-one
CID 118052669
4-[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-(trifluoromethyl)benzoyl]-1-(2,2,2-trifluoroethyl)piperazine-2,6-dione
CID 118052613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1CC(F)(c2ccc(C3=NOC(C)(c4cc(Cl)cc(C(F)(F)F)c4)C3)cc2)C1.
What is the InChIKey of 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?
The InChIKey is BBZROSMRZJVLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4N2O2/c1-3-4-21(32)31-13-23(26,14-31)16-7-5-15(6-8-16)20-12-22(2,33-30-20)17-9-18(24(27,28)29)11-19(25)10-17/h5-11H,3-4,12-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 482.91 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58079756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).