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

C25H20F3N5O3 — CID 46004801

IUPAC2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3cccnc3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C25H20F3N5O3/c1-16-4-10-20(11-5-16)33-24(36)32(15-17-6-8-19(9-7-17)25(26,27)28)23(35)21(31-33)22(34)30-14-18-3-2-12-29-13-18/h2-13H,14-15H2,1H3,(H,30,34)
InChIKeyXGCFGSCAUAZAHS-UHFFFAOYSA-N
MW495.46 g/mol
LogP3.09
Rot. Bonds6

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

2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 46004801) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
PubChem CID46004801
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3cccnc3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C25H20F3N5O3/c1-16-4-10-20(11-5-16)33-24(36)32(15-17-6-8-19(9-7-17)25(26,27)28)23(35)21(31-33)22(34)30-14-18-3-2-12-29-13-18/h2-13H,14-15H2,1H3,(H,30,34)
InChIKeyXGCFGSCAUAZAHS-UHFFFAOYSA-N
XLogP3.09
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46149916
N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005383
N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836139
2-(2-fluorophenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003863
4-benzyl-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005493
N,4-bis[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004746
4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836150
2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-N-(pyridin-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 42835907
2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004563
4-[(2-methylphenyl)methyl]-3,5-dioxo-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46005608
2-(2-fluorophenyl)-3,5-dioxo-N-(pyridin-4-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46003812
4-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46004695

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (CID 46004801) is 2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCc3cccnc3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is XGCFGSCAUAZAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c1-16-4-10-20(11-5-16)33-24(36)32(15-17-6-8-19(9-7-17)25(26,27)28)23(35)21(31-33)22(34)30-14-18-3-2-12-29-13-18/h2-13H,14-15H2,1H3,(H,30,34).
What are the key properties of 2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3,5-dioxo-N-(pyridin-3-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46004801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).