1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one

C22H15Cl2F7N2O2 — CID 56651300

IUPAC1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H15Cl2F7N2O2/c23-15-5-14(6-16(24)7-15)20(22(29,30)31)8-17(32-35-20)12-1-3-13(4-2-12)19(25)10-33(11-19)18(34)9-21(26,27)28/h1-7H,8-11H2
InChIKeyYQBWMUBMEHFFQE-UHFFFAOYSA-N
MW543.27 g/mol
LogP6.53
Rot. Bonds4

About 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 56651300) has the molecular formula C22H15Cl2F7N2O2 and a molecular weight of 543.27 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID56651300
Molecular FormulaC22H15Cl2F7N2O2
Molecular Weight543.27 g/mol
Exact Mass542.04
IUPAC Name1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H15Cl2F7N2O2/c23-15-5-14(6-16(24)7-15)20(22(29,30)31)8-17(32-35-20)12-1-3-13(4-2-12)19(25)10-33(11-19)18(34)9-21(26,27)28/h1-7H,8-11H2
InChIKeyYQBWMUBMEHFFQE-UHFFFAOYSA-N
XLogP6.53
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.27
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 56651300) is 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is YQBWMUBMEHFFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F7N2O2/c23-15-5-14(6-16(24)7-15)20(22(29,30)31)8-17(32-35-20)12-1-3-13(4-2-12)19(25)10-33(11-19)18(34)9-21(26,27)28/h1-7H,8-11H2.
What are the key properties of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 543.27 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 56651300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).