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

C26H20F3N3O2 — CID 162537231

IUPACethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-c1cnc(-c2ccccc2)nc1C
InChIInChI=1S/C26H20F3N3O2/c1-3-34-25(33)21-13-19(18-10-7-11-20(12-18)26(27,28)29)14-30-23(21)22-15-31-24(32-16(22)2)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3
InChIKeyPKHTYLRDYFXKHC-UHFFFAOYSA-N
MW463.46 g/mol
LogP6.38
Rot. Bonds5

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

ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 162537231) has the molecular formula C26H20F3N3O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID162537231
Molecular FormulaC26H20F3N3O2
Molecular Weight463.46 g/mol
Exact Mass463.15
IUPAC Nameethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-c1cnc(-c2ccccc2)nc1C
InChIInChI=1S/C26H20F3N3O2/c1-3-34-25(33)21-13-19(18-10-7-11-20(12-18)26(27,28)29)14-30-23(21)22-15-31-24(32-16(22)2)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3
InChIKeyPKHTYLRDYFXKHC-UHFFFAOYSA-N
XLogP6.38
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-quinolin-4-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 162537232
ethyl 2-phenyl-4-[3-(trifluoromethyl)phenoxy]pyrimidine-5-carboxylate
CID 1474616
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 2-phenyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 3522145
1-[4-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 62771012
4-methyl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 69406899
ethyl 4-[[(1R)-1-(4-methylphenyl)ethyl]amino]-2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 46102798
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 5-cyano-2-phenyl-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 2769127
ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate
CID 70194205
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethyl)phenyl]benzoate
CID 134622584

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 162537231) is ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is CCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cnc1-c1cnc(-c2ccccc2)nc1C.
What is the InChIKey of ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is PKHTYLRDYFXKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O2/c1-3-34-25(33)21-13-19(18-10-7-11-20(12-18)26(27,28)29)14-30-23(21)22-15-31-24(32-16(22)2)17-8-5-4-6-9-17/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 463.46 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methyl-2-phenylpyrimidin-5-yl)-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 162537231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).