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

C22H16ClF7N2O3 — CID 56650295

IUPAC1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H16ClF7N2O3/c23-16-6-14(5-15(7-16)21(25,26)27)20(22(28,29)30)8-17(31-35-20)12-1-3-13(4-2-12)19(24)10-32(11-19)18(34)9-33/h1-7,33H,8-11H2
InChIKeyBRVBBORLVGNYJZ-UHFFFAOYSA-N
MW524.82 g/mol
LogP4.94
Rot. Bonds4

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

1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone (PubChem CID 56650295) has the molecular formula C22H16ClF7N2O3 and a molecular weight of 524.82 g/mol. Its IUPAC name is 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone
PubChem CID56650295
Molecular FormulaC22H16ClF7N2O3
Molecular Weight524.82 g/mol
Exact Mass524.07
IUPAC Name1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H16ClF7N2O3/c23-16-6-14(5-15(7-16)21(25,26)27)20(22(28,29)30)8-17(31-35-20)12-1-3-13(4-2-12)19(24)10-32(11-19)18(34)9-33/h1-7,33H,8-11H2
InChIKeyBRVBBORLVGNYJZ-UHFFFAOYSA-N
XLogP4.94
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.82
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone (CID 56650295) is 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone?
The InChIKey is BRVBBORLVGNYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF7N2O3/c23-16-6-14(5-15(7-16)21(25,26)27)20(22(28,29)30)8-17(31-35-20)12-1-3-13(4-2-12)19(24)10-32(11-19)18(34)9-33/h1-7,33H,8-11H2.
What are the key properties of 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone?
1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone has a molecular weight of 524.82 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 56650295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).