ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C24H17F3N2O2 — CID 162537232

IUPACethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-c1ccnc2ccccc12
InChIInChI=1S/C24H17F3N2O2/c1-2-31-23(30)20-13-16(15-6-5-7-17(12-15)24(25,26)27)14-29-22(20)19-10-11-28-21-9-4-3-8-18(19)21/h3-14H,2H2,1H3
InChIKeyAQSPWGFITLQWAW-UHFFFAOYSA-N
MW422.41 g/mol
LogP6.16
Rot. Bonds4

About ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate

ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 162537232) has the molecular formula C24H17F3N2O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID162537232
Molecular FormulaC24H17F3N2O2
Molecular Weight422.41 g/mol
Exact Mass422.12
IUPAC Nameethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-c1ccnc2ccccc12
InChIInChI=1S/C24H17F3N2O2/c1-2-31-23(30)20-13-16(15-6-5-7-17(12-15)24(25,26)27)14-29-22(20)19-10-11-28-21-9-4-3-8-18(19)21/h3-14H,2H2,1H3
InChIKeyAQSPWGFITLQWAW-UHFFFAOYSA-N
XLogP6.16
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537231
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 3-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
CID 23465079
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate
CID 70194205
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethyl)phenyl]benzoate
CID 134622584
ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate
CID 54020357
ethyl 6-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]sulfanylquinoline-3-carboxylate
CID 54568173
methyl 5-amino-2-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635398
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201
2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine
CID 145434033
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616

Frequently Asked Questions

What is the IUPAC name of ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 162537232) is ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-c1ccnc2ccccc12.
What is the InChIKey of ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is AQSPWGFITLQWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O2/c1-2-31-23(30)20-13-16(15-6-5-7-17(12-15)24(25,26)27)14-29-22(20)19-10-11-28-21-9-4-3-8-18(19)21/h3-14H,2H2,1H3.
What are the key properties of ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 422.41 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 162537232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).