1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one

C23H20Cl3F3N2O2 — CID 56650973

IUPAC1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H20Cl3F3N2O2/c1-2-3-20(32)31-11-15(12-31)13-4-6-14(7-5-13)19-10-22(33-30-19,23(27,28)29)16-8-17(24)21(26)18(25)9-16/h4-9,15H,2-3,10-12H2,1H3
InChIKeyCIMIABRFJRJKBT-UHFFFAOYSA-N
MW519.78 g/mol
LogP6.95
Rot. Bonds5

About 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one

1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one (PubChem CID 56650973) has the molecular formula C23H20Cl3F3N2O2 and a molecular weight of 519.78 g/mol. Its IUPAC name is 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one
PubChem CID56650973
Molecular FormulaC23H20Cl3F3N2O2
Molecular Weight519.78 g/mol
Exact Mass518.05
IUPAC Name1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C23H20Cl3F3N2O2/c1-2-3-20(32)31-11-15(12-31)13-4-6-14(7-5-13)19-10-22(33-30-19,23(27,28)29)16-8-17(24)21(26)18(25)9-16/h4-9,15H,2-3,10-12H2,1H3
InChIKeyCIMIABRFJRJKBT-UHFFFAOYSA-N
XLogP6.95
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.78
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one (CID 56650973) is 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one is CCCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one?
The InChIKey is CIMIABRFJRJKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3F3N2O2/c1-2-3-20(32)31-11-15(12-31)13-4-6-14(7-5-13)19-10-22(33-30-19,23(27,28)29)16-8-17(24)21(26)18(25)9-16/h4-9,15H,2-3,10-12H2,1H3.
What are the key properties of 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one?
1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one has a molecular weight of 519.78 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]butan-1-one is sourced from PubChem (CID 56650973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).