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

C22H18Cl2F4N2O3 — CID 56651638

IUPAC1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H18Cl2F4N2O3/c1-32-10-19(31)30-11-20(25,12-30)14-4-2-13(3-5-14)18-9-21(33-29-18,22(26,27)28)15-6-16(23)8-17(24)7-15/h2-8H,9-12H2,1H3
InChIKeyFCDKUYRPNZGRMG-UHFFFAOYSA-N
MW505.30 g/mol
LogP5.23
Rot. Bonds5

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

1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone (PubChem CID 56651638) has the molecular formula C22H18Cl2F4N2O3 and a molecular weight of 505.30 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]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone
PubChem CID56651638
Molecular FormulaC22H18Cl2F4N2O3
Molecular Weight505.30 g/mol
Exact Mass504.06
IUPAC Name1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H18Cl2F4N2O3/c1-32-10-19(31)30-11-20(25,12-30)14-4-2-13(3-5-14)18-9-21(33-29-18,22(26,27)28)15-6-16(23)8-17(24)7-15/h2-8H,9-12H2,1H3
InChIKeyFCDKUYRPNZGRMG-UHFFFAOYSA-N
XLogP5.23
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.30
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-2-methoxyethanone?
The IUPAC name of 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone (CID 56651638) is 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone.
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]-2-methoxyethanone?
The canonical SMILES for 1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone is COCC(=O)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]-2-methoxyethanone?
The InChIKey is FCDKUYRPNZGRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F4N2O3/c1-32-10-19(31)30-11-20(25,12-30)14-4-2-13(3-5-14)18-9-21(33-29-18,22(26,27)28)15-6-16(23)8-17(24)7-15/h2-8H,9-12H2,1H3.
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]-2-methoxyethanone?
1-[3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methoxyethanone has a molecular weight of 505.30 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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]-2-methoxyethanone is sourced from PubChem (CID 56651638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).