methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate

C22H15F6NO3 — CID 86622112

IUPACmethyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H15F6NO3/c1-32-20(31)17-3-2-12-29(19(17)30)18(13-4-8-15(9-5-13)21(23,24)25)14-6-10-16(11-7-14)22(26,27)28/h2-12,18H,1H3
InChIKeyPHKIJCPVBQKIIN-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.31
Rot. Bonds4

About methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate

methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate (PubChem CID 86622112) has the molecular formula C22H15F6NO3 and a molecular weight of 455.35 g/mol. Its IUPAC name is methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate
PubChem CID86622112
Molecular FormulaC22H15F6NO3
Molecular Weight455.35 g/mol
Exact Mass455.10
IUPAC Namemethyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H15F6NO3/c1-32-20(31)17-3-2-12-29(19(17)30)18(13-4-8-15(9-5-13)21(23,24)25)14-6-10-16(11-7-14)22(26,27)28/h2-12,18H,1H3
InChIKeyPHKIJCPVBQKIIN-UHFFFAOYSA-N
XLogP5.31
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate (CID 86622112) is methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate is COC(=O)c1cccn(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate?
The InChIKey is PHKIJCPVBQKIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6NO3/c1-32-20(31)17-3-2-12-29(19(17)30)18(13-4-8-15(9-5-13)21(23,24)25)14-6-10-16(11-7-14)22(26,27)28/h2-12,18H,1H3.
What are the key properties of methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate?
methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate has a molecular weight of 455.35 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[bis[4-(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 86622112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).