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

C22H17Cl3F4N2O2 — CID 56650297

IUPAC1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H17Cl3F4N2O2/c1-2-18(32)31-10-20(26,11-31)13-5-3-12(4-6-13)17-9-21(33-30-17,22(27,28)29)14-7-15(23)19(25)16(24)8-14/h3-8H,2,9-11H2,1H3
InChIKeyZBSFEDMBOYYZMC-UHFFFAOYSA-N
MW523.74 g/mol
LogP6.65
Rot. Bonds4

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

1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one (PubChem CID 56650297) has the molecular formula C22H17Cl3F4N2O2 and a molecular weight of 523.74 g/mol. Its IUPAC name is 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one
PubChem CID56650297
Molecular FormulaC22H17Cl3F4N2O2
Molecular Weight523.74 g/mol
Exact Mass522.03
IUPAC Name1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C22H17Cl3F4N2O2/c1-2-18(32)31-10-20(26,11-31)13-5-3-12(4-6-13)17-9-21(33-30-17,22(27,28)29)14-7-15(23)19(25)16(24)8-14/h3-8H,2,9-11H2,1H3
InChIKeyZBSFEDMBOYYZMC-UHFFFAOYSA-N
XLogP6.65
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.74
LogP ≤ 56.65
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-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one (CID 56650297) is 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one is CCC(=O)N1CC(F)(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one?
The InChIKey is ZBSFEDMBOYYZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3F4N2O2/c1-2-18(32)31-10-20(26,11-31)13-5-3-12(4-6-13)17-9-21(33-30-17,22(27,28)29)14-7-15(23)19(25)16(24)8-14/h3-8H,2,9-11H2,1H3.
What are the key properties of 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one?
1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one has a molecular weight of 523.74 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 56650297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).