1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid

C20H14Cl3F3N2O3 — CID 86707796

IUPAC1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C20H14Cl3F3N2O3/c21-14-5-12(6-15(22)17(14)23)19(20(24,25)26)7-16(27-31-19)10-1-3-13(4-2-10)28-8-11(9-28)18(29)30/h1-6,11H,7-9H2,(H,29,30)
InChIKeyFVLIJLLMCSIPDX-UHFFFAOYSA-N
MW493.70 g/mol
LogP5.75
Rot. Bonds4

About 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid

1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 86707796) has the molecular formula C20H14Cl3F3N2O3 and a molecular weight of 493.70 g/mol. Its IUPAC name is 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID86707796
Molecular FormulaC20H14Cl3F3N2O3
Molecular Weight493.70 g/mol
Exact Mass492.00
IUPAC Name1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C20H14Cl3F3N2O3/c21-14-5-12(6-15(22)17(14)23)19(20(24,25)26)7-16(27-31-19)10-1-3-13(4-2-10)28-8-11(9-28)18(29)30/h1-6,11H,7-9H2,(H,29,30)
InChIKeyFVLIJLLMCSIPDX-UHFFFAOYSA-N
XLogP5.75
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid (CID 86707796) is 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is FVLIJLLMCSIPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl3F3N2O3/c21-14-5-12(6-15(22)17(14)23)19(20(24,25)26)7-16(27-31-19)10-1-3-13(4-2-10)28-8-11(9-28)18(29)30/h1-6,11H,7-9H2,(H,29,30).
What are the key properties of 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid?
1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 493.70 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 86707796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).