2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide

C23H16F2N4O3 — CID 46149606

IUPAC2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(-c2ccc(F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C23H16F2N4O3/c24-16-9-11-19(12-10-16)29-23(32)28(14-15-5-4-6-17(25)13-15)22(31)20(27-29)21(30)26-18-7-2-1-3-8-18/h1-13H,14H2,(H,26,30)
InChIKeyFMCRVCYOAWADRJ-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.97
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide

2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide (PubChem CID 46149606) has the molecular formula C23H16F2N4O3 and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
PubChem CID46149606
Molecular FormulaC23H16F2N4O3
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
SMILESO=C(Nc1ccccc1)c1nn(-c2ccc(F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C23H16F2N4O3/c24-16-9-11-19(12-10-16)29-23(32)28(14-15-5-4-6-17(25)13-15)22(31)20(27-29)21(30)26-18-7-2-1-3-8-18/h1-13H,14H2,(H,26,30)
InChIKeyFMCRVCYOAWADRJ-UHFFFAOYSA-N
XLogP2.97
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004863
2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
CID 42835888
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098
N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835939
2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006147
N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836077
4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 42836189
4-benzyl-3,5-dioxo-N,2-diphenyl-1,2,4-triazine-6-carboxamide
CID 46149662
2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836281
N-[(2S)-butan-2-yl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 93159077
4-[(3-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004408
4-[(3-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159078

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide (CID 46149606) is 2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide is O=C(Nc1ccccc1)c1nn(-c2ccc(F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide?
The InChIKey is FMCRVCYOAWADRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O3/c24-16-9-11-19(12-10-16)29-23(32)28(14-15-5-4-6-17(25)13-15)22(31)20(27-29)21(30)26-18-7-2-1-3-8-18/h1-13H,14H2,(H,26,30).
What are the key properties of 2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide?
2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide has a molecular weight of 434.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46149606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).