methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate

C22H15F6NO3 — CID 90816805

IUPACmethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc[nH]c1=O
InChIInChI=1S/C22H15F6NO3/c1-32-20(31)18-16(10-11-29-19(18)30)17(12-2-6-14(7-3-12)21(23,24)25)13-4-8-15(9-5-13)22(26,27)28/h2-11,17H,1H3,(H,29,30)
InChIKeyWTCJQWQXOFPJBY-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.38
Rot. Bonds4

About methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate

methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 90816805) has the molecular formula C22H15F6NO3 and a molecular weight of 455.35 g/mol. Its IUPAC name is methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate
PubChem CID90816805
Molecular FormulaC22H15F6NO3
Molecular Weight455.35 g/mol
Exact Mass455.10
IUPAC Namemethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc[nH]c1=O
InChIInChI=1S/C22H15F6NO3/c1-32-20(31)18-16(10-11-29-19(18)30)17(12-2-6-14(7-3-12)21(23,24)25)13-4-8-15(9-5-13)22(26,27)28/h2-11,17H,1H3,(H,29,30)
InChIKeyWTCJQWQXOFPJBY-UHFFFAOYSA-N
XLogP5.38
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate (CID 90816805) is methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)cc[nH]c1=O.
What is the InChIKey of methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is WTCJQWQXOFPJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6NO3/c1-32-20(31)18-16(10-11-29-19(18)30)17(12-2-6-14(7-3-12)21(23,24)25)13-4-8-15(9-5-13)22(26,27)28/h2-11,17H,1H3,(H,29,30).
What are the key properties of methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate?
methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 455.35 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 90816805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).