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

C21H16Cl3F3N2O3 — CID 86707795

IUPACmethyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C21H16Cl3F3N2O3/c1-31-19(30)12-9-29(10-12)14-4-2-11(3-5-14)17-8-20(32-28-17,21(25,26)27)13-6-15(22)18(24)16(23)7-13/h2-7,12H,8-10H2,1H3
InChIKeyCIFPOAPPUVDNRD-UHFFFAOYSA-N
MW507.72 g/mol
LogP5.84
Rot. Bonds4

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

methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate (PubChem CID 86707795) has the molecular formula C21H16Cl3F3N2O3 and a molecular weight of 507.72 g/mol. Its IUPAC name is methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate
PubChem CID86707795
Molecular FormulaC21H16Cl3F3N2O3
Molecular Weight507.72 g/mol
Exact Mass506.02
IUPAC Namemethyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C21H16Cl3F3N2O3/c1-31-19(30)12-9-29(10-12)14-4-2-11(3-5-14)17-8-20(32-28-17,21(25,26)27)13-6-15(22)18(24)16(23)7-13/h2-7,12H,8-10H2,1H3
InChIKeyCIFPOAPPUVDNRD-UHFFFAOYSA-N
XLogP5.84
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate (CID 86707795) is methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate is COC(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate?
The InChIKey is CIFPOAPPUVDNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3F3N2O3/c1-31-19(30)12-9-29(10-12)14-4-2-11(3-5-14)17-8-20(32-28-17,21(25,26)27)13-6-15(22)18(24)16(23)7-13/h2-7,12H,8-10H2,1H3.
What are the key properties of methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate?
methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 507.72 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 86707795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).