ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate

C22H15F3N2O3 — CID 2769127

IUPACethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Oc2cccc(C(F)(F)F)c2)nc1-c1ccccc1
InChIInChI=1S/C22H15F3N2O3/c1-2-29-21(28)18-11-15(13-26)20(27-19(18)14-7-4-3-5-8-14)30-17-10-6-9-16(12-17)22(23,24)25/h3-12H,2H2,1H3
InChIKeySBVOTFBKOXBUDX-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.61
Rot. Bonds5

About ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate

ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate (PubChem CID 2769127) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
PubChem CID2769127
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Nameethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(Oc2cccc(C(F)(F)F)c2)nc1-c1ccccc1
InChIInChI=1S/C22H15F3N2O3/c1-2-29-21(28)18-11-15(13-26)20(27-19(18)14-7-4-3-5-8-14)30-17-10-6-9-16(12-17)22(23,24)25/h3-12H,2H2,1H3
InChIKeySBVOTFBKOXBUDX-UHFFFAOYSA-N
XLogP5.61
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-cyano-2-methyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2786761
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
ethyl 5-cyano-6-(dimethylamino)-2-phenylpyridine-3-carboxylate
CID 1489423
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
ethyl 2-cyano-5-(trifluoromethyl)benzoate
CID 134643261
ethyl 1-(2-fluoroethyl)-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934928
ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid
CID 87302196
methyl 5-cyano-2-methyl-6-phenoxypyridine-3-carboxylate
CID 1471661
5-acetyl-4-amino-6-methyl-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 72696488

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate (CID 2769127) is ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(Oc2cccc(C(F)(F)F)c2)nc1-c1ccccc1.
What is the InChIKey of ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
The InChIKey is SBVOTFBKOXBUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c1-2-29-21(28)18-11-15(13-26)20(27-19(18)14-7-4-3-5-8-14)30-17-10-6-9-16(12-17)22(23,24)25/h3-12H,2H2,1H3.
What are the key properties of ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate?
ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 2769127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).