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

C22H19F3N4O3 — CID 46004901

IUPACN-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC3CC3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C22H19F3N4O3/c1-13-5-9-17(10-6-13)29-21(32)28(12-14-3-2-4-15(11-14)22(23,24)25)20(31)18(27-29)19(30)26-16-7-8-16/h2-6,9-11,16H,7-8,12H2,1H3,(H,26,30)
InChIKeyGMWGOFSQNCTEFL-UHFFFAOYSA-N
MW444.41 g/mol
LogP2.66
Rot. Bonds5

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

N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 46004901) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
PubChem CID46004901
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC NameN-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NC3CC3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1
InChIInChI=1S/C22H19F3N4O3/c1-13-5-9-17(10-6-13)29-21(32)28(12-14-3-2-4-15(11-14)22(23,24)25)20(31)18(27-29)19(30)26-16-7-8-16/h2-6,9-11,16H,7-8,12H2,1H3,(H,26,30)
InChIKeyGMWGOFSQNCTEFL-UHFFFAOYSA-N
XLogP2.66
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-cyclopropyl-2-(4-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004073
N-cyclopropyl-2-(3,4-dimethoxyphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836250
2-(4-chlorophenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835808
2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835991
N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005132
N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005729
N-cyclopropyl-2-(3,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836231
N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836209
N-[(4-fluorophenyl)methyl]-3,5-dioxo-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004486
N-(furan-2-ylmethyl)-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005119
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836150
N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835939

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (CID 46004901) is N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NC3CC3)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1.
What is the InChIKey of N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is GMWGOFSQNCTEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-13-5-9-17(10-6-13)29-21(32)28(12-14-3-2-4-15(11-14)22(23,24)25)20(31)18(27-29)19(30)26-16-7-8-16/h2-6,9-11,16H,7-8,12H2,1H3,(H,26,30).
What are the key properties of N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 444.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).