3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate

C14H10F3NO3 — CID 44445207

IUPAC[3-(trifluoromethyl)phenyl]methyl 6-oxo-1H-pyridine-2-carboxylate
SMILESC1=CC(=CC(=C1)C(F)(F)F)COC(=O)C2=CC=CC(=O)N2
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)10-4-1-3-9(7-10)8-21-13(20)11-5-2-6-12(19)18-11/h1-7H,8H2,(H,18,19)
InChIKeyKHUYGJKVYSCEOH-UHFFFAOYSA-N
MW297.23 g/mol
LogP2.60
Rot. Bonds4

About 3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate

3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate (PubChem CID 44445207) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 6-oxo-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Name3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate
PubChem CID44445207
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 6-oxo-1H-pyridine-2-carboxylate
SMILESC1=CC(=CC(=C1)C(F)(F)F)COC(=O)C2=CC=CC(=O)N2
InChIInChI=1S/C14H10F3NO3/c15-14(16,17)10-4-1-3-9(7-10)8-21-13(20)11-5-2-6-12(19)18-11/h1-7H,8H2,(H,18,19)
InChIKeyKHUYGJKVYSCEOH-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity482

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2Z)-2-(acetylamino)-3-(4-fluorophenyl)acrylate
CID 5286664
(4-methylphenyl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284714
(4-fluorophenyl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284814
2-Propenoic acid, 2-(acetylamino)-3-phenyl-, phenylmethyl ester, (2Z)-
CID 7284810
6-Oxo-1,6-dihydro-pyridine-2-carboxylic acid biphenyl-3-ylmethyl ester
CID 44445233
3-Chlorobenzyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 24755074
4-Fluorobenzyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 44445215
6-Mercapto-pyridine-2-carboxylic acid 3-methyl-benzyl ester
CID 44445247
Benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 44445204
6-Oxo-1,6-dihydro-pyridine-2-carboxylic acid 4-methyl-benzyl ester
CID 44445206
(2,5-dimethylphenyl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2662612
Phenethyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 44445205

Frequently Asked Questions

What is the IUPAC name of 3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate?
The IUPAC name of 3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate (CID 44445207) is [3-(trifluoromethyl)phenyl]methyl 6-oxo-1H-pyridine-2-carboxylate.
What is the SMILES notation for 3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate?
The canonical SMILES for 3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate is C1=CC(=CC(=C1)C(F)(F)F)COC(=O)C2=CC=CC(=O)N2.
What is the InChIKey of 3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate?
The InChIKey is KHUYGJKVYSCEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3/c15-14(16,17)10-4-1-3-9(7-10)8-21-13(20)11-5-2-6-12(19)18-11/h1-7H,8H2,(H,18,19).
What are the key properties of 3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate?
3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate has a molecular weight of 297.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate is sourced from PubChem (CID 44445207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).