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

C21H16Cl3F3N2O2 — CID 57489463

IUPAC1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C21H16Cl3F3N2O2/c1-11(30)29-9-14(10-29)12-2-4-13(5-3-12)18-8-20(31-28-18,21(25,26)27)15-6-16(22)19(24)17(23)7-15/h2-7,14H,8-10H2,1H3
InChIKeyNSMVUEIBEWFZGN-UHFFFAOYSA-N
MW491.72 g/mol
LogP6.17
Rot. Bonds3

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

1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone (PubChem CID 57489463) has the molecular formula C21H16Cl3F3N2O2 and a molecular weight of 491.72 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]ethanone.

Molecular Properties

Compound Name1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
PubChem CID57489463
Molecular FormulaC21H16Cl3F3N2O2
Molecular Weight491.72 g/mol
Exact Mass490.02
IUPAC Name1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C21H16Cl3F3N2O2/c1-11(30)29-9-14(10-29)12-2-4-13(5-3-12)18-8-20(31-28-18,21(25,26)27)15-6-16(22)19(24)17(23)7-15/h2-7,14H,8-10H2,1H3
InChIKeyNSMVUEIBEWFZGN-UHFFFAOYSA-N
XLogP6.17
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.72
LogP ≤ 56.17
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]ethanone?
The IUPAC name of 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone (CID 57489463) is 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone.
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]ethanone?
The canonical SMILES for 1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone is CC(=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]ethanone?
The InChIKey is NSMVUEIBEWFZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3F3N2O2/c1-11(30)29-9-14(10-29)12-2-4-13(5-3-12)18-8-20(31-28-18,21(25,26)27)15-6-16(22)19(24)17(23)7-15/h2-7,14H,8-10H2,1H3.
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]ethanone?
1-[3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone has a molecular weight of 491.72 g/mol, XLogP of 6.17, 3 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]ethanone is sourced from PubChem (CID 57489463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).