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

C21H18F3NO2 — CID 71508479

IUPACmethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO2/c1-27-20(26)19-14-25(13-15-6-3-2-4-7-15)11-10-18(19)16-8-5-9-17(12-16)21(22,23)24/h2-12,14,18H,13H2,1H3
InChIKeyWMQBONLRAUJCIX-UHFFFAOYSA-N
MW373.37 g/mol
LogP4.88
Rot. Bonds4

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

methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate (PubChem CID 71508479) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
PubChem CID71508479
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Namemethyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=CC1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO2/c1-27-20(26)19-14-25(13-15-6-3-2-4-7-15)11-10-18(19)16-8-5-9-17(12-16)21(22,23)24/h2-12,14,18H,13H2,1H3
InChIKeyWMQBONLRAUJCIX-UHFFFAOYSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate (CID 71508479) is methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate is COC(=O)C1=CN(Cc2ccccc2)C=CC1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
The InChIKey is WMQBONLRAUJCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-27-20(26)19-14-25(13-15-6-3-2-4-7-15)11-10-18(19)16-8-5-9-17(12-16)21(22,23)24/h2-12,14,18H,13H2,1H3.
What are the key properties of methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate?
methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate is sourced from PubChem (CID 71508479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).