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

C26H20F4N4O3 — CID 46005383

IUPACN-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Cn2c(=O)c(C(=O)NCc3ccc(F)cc3)nn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C26H20F4N4O3/c1-16-2-4-18(5-3-16)15-33-24(36)22(23(35)31-14-17-6-10-20(27)11-7-17)32-34(25(33)37)21-12-8-19(9-13-21)26(28,29)30/h2-13H,14-15H2,1H3,(H,31,35)
InChIKeyUWYATYHXJVLHEO-UHFFFAOYSA-N
MW512.46 g/mol
LogP3.84
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (PubChem CID 46005383) has the molecular formula C26H20F4N4O3 and a molecular weight of 512.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
PubChem CID46005383
Molecular FormulaC26H20F4N4O3
Molecular Weight512.46 g/mol
Exact Mass512.15
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(Cn2c(=O)c(C(=O)NCc3ccc(F)cc3)nn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C26H20F4N4O3/c1-16-2-4-18(5-3-16)15-33-24(36)22(23(35)31-14-17-6-10-20(27)11-7-17)32-34(25(33)37)21-12-8-19(9-13-21)26(28,29)30/h2-13H,14-15H2,1H3,(H,31,35)
InChIKeyUWYATYHXJVLHEO-UHFFFAOYSA-N
XLogP3.84
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,4-bis[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004746
2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004801
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46149916
N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836139
2-(3,5-dimethylphenyl)-N,4-bis[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836493
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836234
N-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004486
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836150
4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836337
N-benzyl-4-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004761
2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46003812

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (CID 46005383) is N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is Cc1ccc(Cn2c(=O)c(C(=O)NCc3ccc(F)cc3)nn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is UWYATYHXJVLHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O3/c1-16-2-4-18(5-3-16)15-33-24(36)22(23(35)31-14-17-6-10-20(27)11-7-17)32-34(25(33)37)21-12-8-19(9-13-21)26(28,29)30/h2-13H,14-15H2,1H3,(H,31,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 512.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).