methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate

C21H19F3N2O4 — CID 141171655

IUPACmethyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)ON2CNC(c3ccccc3)C12c1ccc(OC)cc1
InChIInChI=1S/C21H19F3N2O4/c1-28-15-10-8-14(9-11-15)20-16(19(27)29-2)18(21(22,23)24)30-26(20)12-25-17(20)13-6-4-3-5-7-13/h3-11,17,25H,12H2,1-2H3
InChIKeySMCGKQFJQRCFDL-UHFFFAOYSA-N
MW420.39 g/mol
LogP3.43
Rot. Bonds4

About methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate

methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate (PubChem CID 141171655) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate
PubChem CID141171655
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Namemethyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate
SMILESCOC(=O)C1=C(C(F)(F)F)ON2CNC(c3ccccc3)C12c1ccc(OC)cc1
InChIInChI=1S/C21H19F3N2O4/c1-28-15-10-8-14(9-11-15)20-16(19(27)29-2)18(21(22,23)24)30-26(20)12-25-17(20)13-6-4-3-5-7-13/h3-11,17,25H,12H2,1-2H3
InChIKeySMCGKQFJQRCFDL-UHFFFAOYSA-N
XLogP3.43
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate?
The IUPAC name of methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate (CID 141171655) is methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate.
What is the SMILES notation for methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate?
The canonical SMILES for methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate is COC(=O)C1=C(C(F)(F)F)ON2CNC(c3ccccc3)C12c1ccc(OC)cc1.
What is the InChIKey of methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate?
The InChIKey is SMCGKQFJQRCFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-28-15-10-8-14(9-11-15)20-16(19(27)29-2)18(21(22,23)24)30-26(20)12-25-17(20)13-6-4-3-5-7-13/h3-11,17,25H,12H2,1-2H3.
What are the key properties of methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate?
methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate has a molecular weight of 420.39 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3a-(4-methoxyphenyl)-4-phenyl-2-(trifluoromethyl)-5,6-dihydro-4H-imidazo[1,5-b][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 141171655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).