methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate

C20H13F4NO3 — CID 170701250

IUPACmethyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2cccc(F)c2)n1
InChIInChI=1S/C20H13F4NO3/c1-27-19(26)16-9-10-17(18(25-16)12-3-2-4-14(21)11-12)28-15-7-5-13(6-8-15)20(22,23)24/h2-11H,1H3
InChIKeyRMAWGBREQCGMDC-UHFFFAOYSA-N
MW391.32 g/mol
LogP5.49
Rot. Bonds4

About methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate

methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate (PubChem CID 170701250) has the molecular formula C20H13F4NO3 and a molecular weight of 391.32 g/mol. Its IUPAC name is methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate
PubChem CID170701250
Molecular FormulaC20H13F4NO3
Molecular Weight391.32 g/mol
Exact Mass391.08
IUPAC Namemethyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2cccc(F)c2)n1
InChIInChI=1S/C20H13F4NO3/c1-27-19(26)16-9-10-17(18(25-16)12-3-2-4-14(21)11-12)28-15-7-5-13(6-8-15)20(22,23)24/h2-11H,1H3
InChIKeyRMAWGBREQCGMDC-UHFFFAOYSA-N
XLogP5.49
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.32
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate (CID 170701250) is methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate is COC(=O)c1ccc(Oc2ccc(C(F)(F)F)cc2)c(-c2cccc(F)c2)n1.
What is the InChIKey of methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate?
The InChIKey is RMAWGBREQCGMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4NO3/c1-27-19(26)16-9-10-17(18(25-16)12-3-2-4-14(21)11-12)28-15-7-5-13(6-8-15)20(22,23)24/h2-11H,1H3.
What are the key properties of methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate?
methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate has a molecular weight of 391.32 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-fluorophenyl)-5-[4-(trifluoromethyl)phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 170701250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).