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

C23H23F3N4O4 — CID 42836209

IUPACN-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESCOCCCNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C23H23F3N4O4/c1-15-7-9-16(10-8-15)14-29-21(32)19(20(31)27-11-4-12-34-2)28-30(22(29)33)18-6-3-5-17(13-18)23(24,25)26/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,27,31)
InChIKeyDJIVDIBPEGSLLI-UHFFFAOYSA-N
MW476.46 g/mol
LogP2.54
Rot. Bonds8

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

N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (PubChem CID 42836209) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
PubChem CID42836209
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC NameN-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESCOCCCNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C23H23F3N4O4/c1-15-7-9-16(10-8-15)14-29-21(32)19(20(31)27-11-4-12-34-2)28-30(22(29)33)18-6-3-5-17(13-18)23(24,25)26/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,27,31)
InChIKeyDJIVDIBPEGSLLI-UHFFFAOYSA-N
XLogP2.54
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004938
4-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 46004315
4-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005631
N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005132
4-benzyl-N-(2-methoxyethyl)-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004712
2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835991
N-cyclopropyl-2-(4-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004901
4-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835986
2-(3-methylphenyl)-3,5-dioxo-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004996
2-(2-fluorophenyl)-N-(2-methoxyethyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46003850
2-(3-chloro-4-methylphenyl)-4-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006003
N-ethyl-4-[(2-fluorophenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005652

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (CID 42836209) is N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is COCCCNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is DJIVDIBPEGSLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-15-7-9-16(10-8-15)14-29-21(32)19(20(31)27-11-4-12-34-2)28-30(22(29)33)18-6-3-5-17(13-18)23(24,25)26/h3,5-10,13H,4,11-12,14H2,1-2H3,(H,27,31).
What are the key properties of N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).