1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone

C23H18Cl2F6N2O2S — CID 56650636

IUPAC1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H18Cl2F6N2O2S/c1-36-11-19(34)33-9-14(10-33)12-2-4-13(5-3-12)18-8-21(35-32-18,23(29,30)31)15-6-16(22(26,27)28)20(25)17(24)7-15/h2-7,14H,8-11H2,1H3
InChIKeyNZSITRYEAZOHII-UHFFFAOYSA-N
MW571.37 g/mol
LogP6.88
Rot. Bonds5

About 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone

1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone (PubChem CID 56650636) has the molecular formula C23H18Cl2F6N2O2S and a molecular weight of 571.37 g/mol. Its IUPAC name is 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone
PubChem CID56650636
Molecular FormulaC23H18Cl2F6N2O2S
Molecular Weight571.37 g/mol
Exact Mass570.04
IUPAC Name1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H18Cl2F6N2O2S/c1-36-11-19(34)33-9-14(10-33)12-2-4-13(5-3-12)18-8-21(35-32-18,23(29,30)31)15-6-16(22(26,27)28)20(25)17(24)7-15/h2-7,14H,8-11H2,1H3
InChIKeyNZSITRYEAZOHII-UHFFFAOYSA-N
XLogP6.88
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.37
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone (CID 56650636) is 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(C(F)(F)F)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is NZSITRYEAZOHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2F6N2O2S/c1-36-11-19(34)33-9-14(10-33)12-2-4-13(5-3-12)18-8-21(35-32-18,23(29,30)31)15-6-16(22(26,27)28)20(25)17(24)7-15/h2-7,14H,8-11H2,1H3.
What are the key properties of 1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone?
1-[3-[4-[5-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 571.37 g/mol, XLogP of 6.88, 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-[3,4-dichloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 56650636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).