5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole

C20H15Cl2F5N2O — CID 88582363

IUPAC5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCN1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C20H15Cl2F5N2O/c1-29-9-18(24,10-29)12-4-2-11(3-5-12)16-8-19(30-28-16,20(25,26)27)13-6-14(21)17(23)15(22)7-13/h2-7H,8-10H2,1H3
InChIKeyGEJQCLNTYCVXKM-UHFFFAOYSA-N
MW465.25 g/mol
LogP5.82
Rot. Bonds3

About 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole

5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 88582363) has the molecular formula C20H15Cl2F5N2O and a molecular weight of 465.25 g/mol. Its IUPAC name is 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID88582363
Molecular FormulaC20H15Cl2F5N2O
Molecular Weight465.25 g/mol
Exact Mass464.05
IUPAC Name5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCN1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C20H15Cl2F5N2O/c1-29-9-18(24,10-29)12-4-2-11(3-5-12)16-8-19(30-28-16,20(25,26)27)13-6-14(21)17(23)15(22)7-13/h2-7H,8-10H2,1H3
InChIKeyGEJQCLNTYCVXKM-UHFFFAOYSA-N
XLogP5.82
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.25
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(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-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 56650293
(5S)-3-[4-(1-benzhydryl-3-fluoroazetidin-3-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 71679324
1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]cyclobutyl]-2-methylhydrazine
CID 163743066
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-benzhydryl-3-[4-[(5S)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
CID 71678988
1-benzhydryl-3-[4-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
CID 71678990
[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-pyridin-4-ylmethanone
CID 56654061
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-[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
[3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
CID 87127109

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 88582363) is 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is CN1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is GEJQCLNTYCVXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F5N2O/c1-29-9-18(24,10-29)12-4-2-11(3-5-12)16-8-19(30-28-16,20(25,26)27)13-6-14(21)17(23)15(22)7-13/h2-7H,8-10H2,1H3.
What are the key properties of 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 465.25 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 88582363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).