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

C22H17ClF5N3O2 — CID 123421478

IUPAC[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC(F)(c2ccc(C3=CC(c4ccc(F)c(Cl)c4)(C(F)(F)F)ON3)cn2)C1
InChIInChI=1S/C22H17ClF5N3O2/c23-15-7-14(4-5-16(15)24)21(22(26,27)28)8-17(30-33-21)13-3-6-18(29-9-13)20(25)10-31(11-20)19(32)12-1-2-12/h3-9,12,30H,1-2,10-11H2
InChIKeyPLKVFFZUWBVEFB-UHFFFAOYSA-N
MW485.84 g/mol
LogP4.62
Rot. Bonds4

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

[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone (PubChem CID 123421478) has the molecular formula C22H17ClF5N3O2 and a molecular weight of 485.84 g/mol. Its IUPAC name is [3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
PubChem CID123421478
Molecular FormulaC22H17ClF5N3O2
Molecular Weight485.84 g/mol
Exact Mass485.09
IUPAC Name[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CC(F)(c2ccc(C3=CC(c4ccc(F)c(Cl)c4)(C(F)(F)F)ON3)cn2)C1
InChIInChI=1S/C22H17ClF5N3O2/c23-15-7-14(4-5-16(15)24)21(22(26,27)28)8-17(30-33-21)13-3-6-18(29-9-13)20(25)10-31(11-20)19(32)12-1-2-12/h3-9,12,30H,1-2,10-11H2
InChIKeyPLKVFFZUWBVEFB-UHFFFAOYSA-N
XLogP4.62
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.84
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
CID 123962163
[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
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
3,3,3-trifluoro-1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]propan-1-one
CID 123812634
[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
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
[3-[4-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone
CID 87127109
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
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-fluoro-2-methylpropan-1-one
CID 123343621
1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-pyrazol-1-ylethanone
CID 123297998
[1-[3-fluoro-3-[5-[5-(trifluoromethyl)-5-(3,4,5-trifluorophenyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-1-yl]-2-methylpropylidene]cyanamide
CID 123169407

Frequently Asked Questions

What is the IUPAC name of [3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone (CID 123421478) is [3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CC(F)(c2ccc(C3=CC(c4ccc(F)c(Cl)c4)(C(F)(F)F)ON3)cn2)C1.
What is the InChIKey of [3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
The InChIKey is PLKVFFZUWBVEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF5N3O2/c23-15-7-14(4-5-16(15)24)21(22(26,27)28)8-17(30-33-21)13-3-6-18(29-9-13)20(25)10-31(11-20)19(32)12-1-2-12/h3-9,12,30H,1-2,10-11H2.
What are the key properties of [3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone?
[3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone has a molecular weight of 485.84 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[5-(3-chloro-4-fluorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-pyridinyl]-3-fluoroazetidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 123421478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).