ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate

C22H20F3NO2 — CID 71508519

IUPACethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)C=CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3NO2/c1-2-28-21(27)20-15-26(14-16-7-4-3-5-8-16)12-11-19(20)17-9-6-10-18(13-17)22(23,24)25/h3-13,15,19H,2,14H2,1H3
InChIKeyZIZSFEHEOMNGKB-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.27
Rot. Bonds5

About ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate

ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate (PubChem CID 71508519) has the molecular formula C22H20F3NO2 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
PubChem CID71508519
Molecular FormulaC22H20F3NO2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Nameethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)C=CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3NO2/c1-2-28-21(27)20-15-26(14-16-7-4-3-5-8-16)12-11-19(20)17-9-6-10-18(13-17)22(23,24)25/h3-13,15,19H,2,14H2,1H3
InChIKeyZIZSFEHEOMNGKB-UHFFFAOYSA-N
XLogP5.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate (CID 71508519) is ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate is CCOC(=O)C1=CN(Cc2ccccc2)C=CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The InChIKey is ZIZSFEHEOMNGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2/c1-2-28-21(27)20-15-26(14-16-7-4-3-5-8-16)12-11-19(20)17-9-6-10-18(13-17)22(23,24)25/h3-13,15,19H,2,14H2,1H3.
What are the key properties of ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate is sourced from PubChem (CID 71508519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).