methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate

C18H11F6NO3 — CID 169082608

IUPACmethyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1C1=NOC(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C18H11F6NO3/c1-27-17(26)11-6-9(18(22,23)24)2-3-10(11)14-7-15(28-25-14)8-4-12(19)16(21)13(20)5-8/h2-6,15H,7H2,1H3
InChIKeyWSQQKVJKRLIGRT-UHFFFAOYSA-N
MW403.28 g/mol
LogP4.78
Rot. Bonds3

About methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate

methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate (PubChem CID 169082608) has the molecular formula C18H11F6NO3 and a molecular weight of 403.28 g/mol. Its IUPAC name is methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
PubChem CID169082608
Molecular FormulaC18H11F6NO3
Molecular Weight403.28 g/mol
Exact Mass403.06
IUPAC Namemethyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)ccc1C1=NOC(c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C18H11F6NO3/c1-27-17(26)11-6-9(18(22,23)24)2-3-10(11)14-7-15(28-25-14)8-4-12(19)16(21)13(20)5-8/h2-6,15H,7H2,1H3
InChIKeyWSQQKVJKRLIGRT-UHFFFAOYSA-N
XLogP4.78
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 54.78
H-Bond Donors ≤ 50
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 methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate (CID 169082608) is methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate is COC(=O)c1cc(C(F)(F)F)ccc1C1=NOC(c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
The InChIKey is WSQQKVJKRLIGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO3/c1-27-17(26)11-6-9(18(22,23)24)2-3-10(11)14-7-15(28-25-14)8-4-12(19)16(21)13(20)5-8/h2-6,15H,7H2,1H3.
What are the key properties of methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate?
methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate has a molecular weight of 403.28 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(trifluoromethyl)-2-[5-(3,4,5-trifluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 169082608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).