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

C26H23FN4O3 — CID 46005787

IUPACN-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)N(C)Cc3ccccc3)nn(-c3cccc(F)c3)c2=O)c1
InChIInChI=1S/C26H23FN4O3/c1-18-8-6-11-20(14-18)17-30-25(33)23(24(32)29(2)16-19-9-4-3-5-10-19)28-31(26(30)34)22-13-7-12-21(27)15-22/h3-15H,16-17H2,1-2H3
InChIKeyXOHGHWSTFQKFBY-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.16
Rot. Bonds6

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

N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005787) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46005787
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC NameN-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(Cn2c(=O)c(C(=O)N(C)Cc3ccccc3)nn(-c3cccc(F)c3)c2=O)c1
InChIInChI=1S/C26H23FN4O3/c1-18-8-6-11-20(14-18)17-30-25(33)23(24(32)29(2)16-19-9-4-3-5-10-19)28-31(26(30)34)22-13-7-12-21(27)15-22/h3-15H,16-17H2,1-2H3
InChIKeyXOHGHWSTFQKFBY-UHFFFAOYSA-N
XLogP3.16
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-(3-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005784
N-benzyl-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 83283616
N,4-dibenzyl-2-(3-methoxyphenyl)-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005416
4-benzyl-2-(3,5-dimethylphenyl)-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006052
N-benzyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004374
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835986
N-cyclohexyl-4-[(3-fluorophenyl)methyl]-N-methyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835851
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide
CID 46004382
N-cyclohexyl-2-(3-fluoro-4-methylphenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836356
N-benzyl-4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835893
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
N-ethyl-2-(3-fluoro-4-methylphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005865

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005787) is N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1cccc(Cn2c(=O)c(C(=O)N(C)Cc3ccccc3)nn(-c3cccc(F)c3)c2=O)c1.
What is the InChIKey of N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is XOHGHWSTFQKFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-18-8-6-11-20(14-18)17-30-25(33)23(24(32)29(2)16-19-9-4-3-5-10-19)28-31(26(30)34)22-13-7-12-21(27)15-22/h3-15H,16-17H2,1-2H3.
What are the key properties of N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(3-fluorophenyl)-N-methyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).