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

C25H20F2N4O3 — CID 46006147

IUPAC2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cc(C)cc(-n2nc(C(=O)Nc3ccc(F)cc3)c(=O)n(Cc3cccc(F)c3)c2=O)c1
InChIInChI=1S/C25H20F2N4O3/c1-15-10-16(2)12-21(11-15)31-25(34)30(14-17-4-3-5-19(27)13-17)24(33)22(29-31)23(32)28-20-8-6-18(26)7-9-20/h3-13H,14H2,1-2H3,(H,28,32)
InChIKeyIMWRQTIPRGGDOE-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.59
Rot. Bonds5

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

2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46006147) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46006147
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cc(C)cc(-n2nc(C(=O)Nc3ccc(F)cc3)c(=O)n(Cc3cccc(F)c3)c2=O)c1
InChIInChI=1S/C25H20F2N4O3/c1-15-10-16(2)12-21(11-15)31-25(34)30(14-17-4-3-5-19(27)13-17)24(33)22(29-31)23(32)28-20-8-6-18(26)7-9-20/h3-13H,14H2,1-2H3,(H,28,32)
InChIKeyIMWRQTIPRGGDOE-UHFFFAOYSA-N
XLogP3.59
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.59
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-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
CID 46149606
N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835939
2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
CID 42835888
2-(3,5-dimethylphenyl)-N,4-bis[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836493
N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836077
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098
2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836281
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835986
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005329
4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005234

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46006147) is 2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1cc(C)cc(-n2nc(C(=O)Nc3ccc(F)cc3)c(=O)n(Cc3cccc(F)c3)c2=O)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is IMWRQTIPRGGDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-15-10-16(2)12-21(11-15)31-25(34)30(14-17-4-3-5-19(27)13-17)24(33)22(29-31)23(32)28-20-8-6-18(26)7-9-20/h3-13H,14H2,1-2H3,(H,28,32).
What are the key properties of 2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46006147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).