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

C23H23F3N4O3 — CID 42835991

IUPAC2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(-n2nc(C(=O)NCC(C)C)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C23H23F3N4O3/c1-14(2)12-27-20(31)19-21(32)29(13-16-7-5-8-17(11-16)23(24,25)26)22(33)30(28-19)18-9-4-6-15(3)10-18/h4-11,14H,12-13H2,1-3H3,(H,27,31)
InChIKeyUYZJPJWKXMTNSK-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.16
Rot. Bonds6

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

2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 42835991) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
PubChem CID42835991
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(-n2nc(C(=O)NCC(C)C)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C23H23F3N4O3/c1-14(2)12-27-20(31)19-21(32)29(13-16-7-5-8-17(11-16)23(24,25)26)22(33)30(28-19)18-9-4-6-15(3)10-18/h4-11,14H,12-13H2,1-3H3,(H,27,31)
InChIKeyUYZJPJWKXMTNSK-UHFFFAOYSA-N
XLogP3.16
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-(4-chlorophenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835808
N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005132
4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005631
N-(furan-2-ylmethyl)-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005119
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005136
2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005276
4-[(3-methylphenyl)methyl]-N-(2-methylpropyl)-2-(4-methylsulfonylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836332
2-(3-methylphenyl)-3,5-dioxo-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004996
N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004901
N-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004486
N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836209
N-benzyl-4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004374

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (CID 42835991) is 2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is Cc1cccc(-n2nc(C(=O)NCC(C)C)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is UYZJPJWKXMTNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c1-14(2)12-27-20(31)19-21(32)29(13-16-7-5-8-17(11-16)23(24,25)26)22(33)30(28-19)18-9-4-6-15(3)10-18/h4-11,14H,12-13H2,1-3H3,(H,27,31).
What are the key properties of 2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42835991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).