methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate

C16H11F6NO3 — CID 3759227

IUPACmethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C16H11F6NO3/c1-26-14(25)12-3-2-4-23(13(12)24)8-9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h2-7H,8H2,1H3
InChIKeyYTAYLZCBPPTDRW-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.72
Rot. Bonds3

About methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate

methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate (PubChem CID 3759227) has the molecular formula C16H11F6NO3 and a molecular weight of 379.26 g/mol. Its IUPAC name is methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate
PubChem CID3759227
Molecular FormulaC16H11F6NO3
Molecular Weight379.26 g/mol
Exact Mass379.06
IUPAC Namemethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C16H11F6NO3/c1-26-14(25)12-3-2-4-23(13(12)24)8-9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h2-7H,8H2,1H3
InChIKeyYTAYLZCBPPTDRW-UHFFFAOYSA-N
XLogP3.72
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Oxo-1-[4-(Trifluoromethyl)Benzyl]-1,2-Dihydro-3-Pyridinecarboxylic Acid
CID 2775908
1,1-Dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]furo[3,4-c]pyridine-3,4-dione
CID 70686012
N,N-dimethyl-2-oxo-1-[3-(trifluoromethyl)benzyl]-1,2-dihydro-3-pyridinecarboxamide
CID 1478473
1-(2-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 16896687
Methyl 1,4-dibenzyl-2-oxopyridine-3-carboxylate
CID 57390343
Methyl 1-benzyl-2-oxo-4-phenylpyridine-3-carboxylate
CID 57393891
Methyl 1-benzyl-4-(4-methylphenyl)-2-oxopyridine-3-carboxylate
CID 57399106
Methyl 1-benzyl-4-(2-methylphenyl)-2-oxopyridine-3-carboxylate
CID 57402610
Ethyl 1-benzyl-5,5-dimethyl-2-oxo-4-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxylate
CID 11654900
1-(3-Fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 16896682
1-(4-Fluoro-benzyl)-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid
CID 16896683
2-Oxo-1-[3-(Trifluoromethyl)Benzyl]-1,2-Dihydro-3-Pyridinecarboxylic Acid
CID 2775906

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate (CID 3759227) is methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate is COC(=O)c1cccn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate?
The InChIKey is YTAYLZCBPPTDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO3/c1-26-14(25)12-3-2-4-23(13(12)24)8-9-5-10(15(17,18)19)7-11(6-9)16(20,21)22/h2-7H,8H2,1H3.
What are the key properties of methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate?
methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate has a molecular weight of 379.26 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 3759227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).