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

C25H20F2N4O3 — CID 42836337

IUPAC4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3)c(=O)n(Cc3ccccc3)c2=O)cc1F
InChIInChI=1S/C25H20F2N4O3/c1-16-7-12-20(13-21(16)27)31-25(34)30(15-18-5-3-2-4-6-18)24(33)22(29-31)23(32)28-14-17-8-10-19(26)11-9-17/h2-13H,14-15H2,1H3,(H,28,32)
InChIKeyLEVARQDOIALENN-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.96
Rot. Bonds6

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

4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836337) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID42836337
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3)c(=O)n(Cc3ccccc3)c2=O)cc1F
InChIInChI=1S/C25H20F2N4O3/c1-16-7-12-20(13-21(16)27)31-25(34)30(15-18-5-3-2-4-6-18)24(33)22(29-31)23(32)28-14-17-8-10-19(26)11-9-17/h2-13H,14-15H2,1H3,(H,28,32)
InChIKeyLEVARQDOIALENN-UHFFFAOYSA-N
XLogP2.96
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005408
N,4-bis[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004746
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098
2-(3,5-dimethylphenyl)-N,4-bis[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836493
4-benzyl-2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003772
4-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005067
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005329
N-ethyl-2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005865
N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005086
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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836337) is 4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCc3ccc(F)cc3)c(=O)n(Cc3ccccc3)c2=O)cc1F.
What is the InChIKey of 4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is LEVARQDOIALENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-16-7-12-20(13-21(16)27)31-25(34)30(15-18-5-3-2-4-6-18)24(33)22(29-31)23(32)28-14-17-8-10-19(26)11-9-17/h2-13H,14-15H2,1H3,(H,28,32).
What are the key properties of 4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).