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

C24H18ClF7N2O2 — CID 123962163

IUPAC[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC(F)(c2ccc(C3=CC(c4ccc(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cc2)C1
InChIInChI=1S/C24H18ClF7N2O2/c25-18-8-7-16(9-17(18)23(27,28)29)22(24(30,31)32)10-19(33-36-22)13-3-5-15(6-4-13)21(26)11-34(12-21)20(35)14-1-2-14/h3-10,14,33H,1-2,11-12H2
InChIKeyJBXUTVDQBHIGBA-UHFFFAOYSA-N
MW534.86 g/mol
LogP6.11
Rot. Bonds4

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

[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone (PubChem CID 123962163) has the molecular formula C24H18ClF7N2O2 and a molecular weight of 534.86 g/mol. Its IUPAC name is [3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
PubChem CID123962163
Molecular FormulaC24H18ClF7N2O2
Molecular Weight534.86 g/mol
Exact Mass534.09
IUPAC Name[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC(F)(c2ccc(C3=CC(c4ccc(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cc2)C1
InChIInChI=1S/C24H18ClF7N2O2/c25-18-8-7-16(9-17(18)23(27,28)29)22(24(30,31)32)10-19(33-36-22)13-3-5-15(6-4-13)21(26)11-34(12-21)20(35)14-1-2-14/h3-10,14,33H,1-2,11-12H2
InChIKeyJBXUTVDQBHIGBA-UHFFFAOYSA-N
XLogP6.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.86
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-(1,1-dioxothietan-3-yl)methanone
CID 123568235
[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
CID 123421478
1-[3-[5-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfanylethanone
CID 123841152
[1-[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropylidene]cyanamide
CID 123940902
[3-fluoro-3-[4-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-(thietan-3-yl)methanone
CID 123995564
2-cyclopropyl-1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]ethanone
CID 123361859
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-fluoro-2-methylpropan-1-one
CID 123343621
4-[5-(3,4-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoic acid
CID 90866235
1-[3-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methyl-1-oxopropane-2-sulfonamide
CID 123774623
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 123383690
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-hydroxyazetidin-1-yl]-2-methylpropan-1-one
CID 123872609
1-[3-[5-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-2-methylsulfonylethanone
CID 123422178

Frequently Asked Questions

What is the IUPAC name of [3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone (CID 123962163) is [3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC(F)(c2ccc(C3=CC(c4ccc(Cl)c(C(F)(F)F)c4)(C(F)(F)F)ON3)cc2)C1.
What is the InChIKey of [3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
The InChIKey is JBXUTVDQBHIGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF7N2O2/c25-18-8-7-16(9-17(18)23(27,28)29)22(24(30,31)32)10-19(33-36-22)13-3-5-15(6-4-13)21(26)11-34(12-21)20(35)14-1-2-14/h3-10,14,33H,1-2,11-12H2.
What are the key properties of [3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone has a molecular weight of 534.86 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 123962163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).