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

C22H20F4N4O3 — CID 46005631

IUPAC4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESCC(C)CNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H20F4N4O3/c1-13(2)11-27-19(31)18-20(32)29(12-14-6-8-16(23)9-7-14)21(33)30(28-18)17-5-3-4-15(10-17)22(24,25)26/h3-10,13H,11-12H2,1-2H3,(H,27,31)
InChIKeyDFFABFHKJLSAHP-UHFFFAOYSA-N
MW464.42 g/mol
LogP2.99
Rot. Bonds6

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

4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (PubChem CID 46005631) has the molecular formula C22H20F4N4O3 and a molecular weight of 464.42 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
PubChem CID46005631
Molecular FormulaC22H20F4N4O3
Molecular Weight464.42 g/mol
Exact Mass464.15
IUPAC Name4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESCC(C)CNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C22H20F4N4O3/c1-13(2)11-27-19(31)18-20(32)29(12-14-6-8-16(23)9-7-14)21(33)30(28-18)17-5-3-4-15(10-17)22(24,25)26/h3-10,13H,11-12H2,1-2H3,(H,27,31)
InChIKeyDFFABFHKJLSAHP-UHFFFAOYSA-N
XLogP2.99
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835991
2-(4-chlorophenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835808
N-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004486
4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 42836208
2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005276
N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836209
N-ethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005652
N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005383
N-butan-2-yl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005651
4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005408
4-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1R)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159035
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005329

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (CID 46005631) is 4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is CC(C)CNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is DFFABFHKJLSAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O3/c1-13(2)11-27-19(31)18-20(32)29(12-14-6-8-16(23)9-7-14)21(33)30(28-18)17-5-3-4-15(10-17)22(24,25)26/h3-10,13H,11-12H2,1-2H3,(H,27,31).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 464.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).