methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate

C18H11F3N2O4 — CID 90340143

IUPACmethyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)c2c(-c3ccccc3)noc2C(F)(F)F)nc1
InChIInChI=1S/C18H11F3N2O4/c1-26-17(25)11-7-8-12(22-9-11)15(24)13-14(10-5-3-2-4-6-10)23-27-16(13)18(19,20)21/h2-9H,1H3
InChIKeyIFWAKWCKMDACDR-UHFFFAOYSA-N
MW376.29 g/mol
LogP3.77
Rot. Bonds4

About methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate

methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate (PubChem CID 90340143) has the molecular formula C18H11F3N2O4 and a molecular weight of 376.29 g/mol. Its IUPAC name is methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate
PubChem CID90340143
Molecular FormulaC18H11F3N2O4
Molecular Weight376.29 g/mol
Exact Mass376.07
IUPAC Namemethyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)c2c(-c3ccccc3)noc2C(F)(F)F)nc1
InChIInChI=1S/C18H11F3N2O4/c1-26-17(25)11-7-8-12(22-9-11)15(24)13-14(10-5-3-2-4-6-10)23-27-16(13)18(19,20)21/h2-9H,1H3
InChIKeyIFWAKWCKMDACDR-UHFFFAOYSA-N
XLogP3.77
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-[[(1R)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]pyridine-3-carboxylate
CID 95234467
methyl 5-bromo-3-phenyl-1,2-oxazole-4-carboxylate
CID 131453089
methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
CID 147255172
methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71829962
N-ethyl-6-[[3-phenyl-5-(trifluoromethyl)-1,2-oxazol-4-yl]methoxy]pyridine-3-carboxamide
CID 68938732
ethyl 5-[bromo(difluoro)methyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 23236715
methyl 6-[5-[3-(3-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-1H-imidazol-2-yl]pyridine-3-carboxylate
CID 68724468
methyl 5-phenacyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 59608754
4-methyl-3-phenyl-5-(trifluoromethyl)-1,2-oxazole
CID 10263127
methyl 6-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
CID 33442469
methyl 5-[chloro(difluoro)methyl]-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 10358731
1-[3-(4-chlorophenyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]ethanone
CID 67362402

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate (CID 90340143) is methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)c2c(-c3ccccc3)noc2C(F)(F)F)nc1.
What is the InChIKey of methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate?
The InChIKey is IFWAKWCKMDACDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O4/c1-26-17(25)11-7-8-12(22-9-11)15(24)13-14(10-5-3-2-4-6-10)23-27-16(13)18(19,20)21/h2-9H,1H3.
What are the key properties of methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate?
methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate has a molecular weight of 376.29 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 90340143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).