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

C25H20F2N4O3 — CID 46004076

IUPAC2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)NCc3ccc(F)cc3)nn(-c3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C25H20F2N4O3/c1-16-3-2-4-18(13-16)15-30-24(33)22(23(32)28-14-17-5-7-19(26)8-6-17)29-31(25(30)34)21-11-9-20(27)10-12-21/h2-13H,14-15H2,1H3,(H,28,32)
InChIKeyIKQKFVVRLPFSNJ-UHFFFAOYSA-N
MW462.46 g/mol
LogP2.96
Rot. Bonds6

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

2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46004076) has the molecular formula C25H20F2N4O3 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46004076
Molecular FormulaC25H20F2N4O3
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)NCc3ccc(F)cc3)nn(-c3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C25H20F2N4O3/c1-16-3-2-4-18(13-16)15-30-24(33)22(23(32)28-14-17-5-7-19(26)8-6-17)29-31(25(30)34)21-11-9-20(27)10-12-21/h2-13H,14-15H2,1H3,(H,28,32)
InChIKeyIKQKFVVRLPFSNJ-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

N-benzyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004374
4-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005067
N,4-bis[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004746
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098
4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005234
2-(3,5-dimethylphenyl)-N,4-bis[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836493
N-cyclopropyl-2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004073
N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005086
4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836337
2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-N-(2-pyridin-2-ylethyl)-1,2,4-triazine-6-carboxamide
CID 46004063
N-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004486
N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005383

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46004076) is 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1cccc(Cn2c(=O)c(C(=O)NCc3ccc(F)cc3)nn(-c3ccc(F)cc3)c2=O)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is IKQKFVVRLPFSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O3/c1-16-3-2-4-18(13-16)15-30-24(33)22(23(32)28-14-17-5-7-19(26)8-6-17)29-31(25(30)34)21-11-9-20(27)10-12-21/h2-13H,14-15H2,1H3,(H,28,32).
What are the key properties of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)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 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).