[3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone

C23H18ClF5N2O2 — CID 87127109

IUPAC[3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC(F)(c2ccc(C3=NOC(c4ccc(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H18ClF5N2O2/c24-17-9-16(7-8-18(17)25)22(23(27,28)29)10-19(30-33-22)13-3-5-15(6-4-13)21(26)11-31(12-21)20(32)14-1-2-14/h3-9,14H,1-2,10-12H2
InChIKeyJOHYWCMZKVENNQ-UHFFFAOYSA-N
MW484.85 g/mol
LogP5.48
Rot. Bonds4

About [3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone

[3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone (PubChem CID 87127109) has the molecular formula C23H18ClF5N2O2 and a molecular weight of 484.85 g/mol. Its IUPAC name is [3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
PubChem CID87127109
Molecular FormulaC23H18ClF5N2O2
Molecular Weight484.85 g/mol
Exact Mass484.10
IUPAC Name[3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC(F)(c2ccc(C3=NOC(c4ccc(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H18ClF5N2O2/c24-17-9-16(7-8-18(17)25)22(23(27,28)29)10-19(30-33-22)13-3-5-15(6-4-13)21(26)11-31(12-21)20(32)14-1-2-14/h3-9,14H,1-2,10-12H2
InChIKeyJOHYWCMZKVENNQ-UHFFFAOYSA-N
XLogP5.48
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.85
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1-dioxothietan-3-yl)-[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]methanone
CID 87127045
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
[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1-oxothietan-3-yl)methanone
CID 87127219
1-[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 87126952
cyclopropyl-[3-[4-[5-(3,5-dichloro-4-fluoro-3-methylcyclohexa-1,5-dien-1-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]methanone
CID 123158273
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-cyclopropyl-2-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone
CID 56651298
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
[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
cyclobutyl-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]methanone
CID 57489452
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
5-(3,5-dichloro-4-fluorophenyl)-3-[4-(3-fluoro-1-methylazetidin-3-yl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 88582363

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone (CID 87127109) is [3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC(F)(c2ccc(C3=NOC(c4ccc(F)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of [3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
The InChIKey is JOHYWCMZKVENNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF5N2O2/c24-17-9-16(7-8-18(17)25)22(23(27,28)29)10-19(30-33-22)13-3-5-15(6-4-13)21(26)11-31(12-21)20(32)14-1-2-14/h3-9,14H,1-2,10-12H2.
What are the key properties of [3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
[3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone has a molecular weight of 484.85 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 87127109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).