2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione

C23H21F3N4O3 — CID 46005012

IUPAC2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESCc1cccc(-n2nc(C(=O)N3CCCC3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)c1
InChIInChI=1S/C23H21F3N4O3/c1-15-5-4-6-18(13-15)30-22(33)29(14-16-7-9-17(10-8-16)23(24,25)26)21(32)19(27-30)20(31)28-11-2-3-12-28/h4-10,13H,2-3,11-12,14H2,1H3
InChIKeyBTYKRSICVGEBAA-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.01
Rot. Bonds4

About 2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione

2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione (PubChem CID 46005012) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
PubChem CID46005012
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESCc1cccc(-n2nc(C(=O)N3CCCC3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)c1
InChIInChI=1S/C23H21F3N4O3/c1-15-5-4-6-18(13-15)30-22(33)29(14-16-7-9-17(10-8-16)23(24,25)26)21(32)19(27-30)20(31)28-11-2-3-12-28/h4-10,13H,2-3,11-12,14H2,1H3
InChIKeyBTYKRSICVGEBAA-UHFFFAOYSA-N
XLogP3.01
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-fluorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-dione
CID 42836208
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005136
2-(3-methylphenyl)-3,5-dioxo-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004996
ethyl 1-[2-(3-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-4-carboxylate
CID 46005041
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46005169
ethyl (3R)-1-[2-(3,4-dimethylphenyl)-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 98415659
6-(4-acetylpiperazine-1-carbonyl)-4-[(2-fluorophenyl)methyl]-2-(3-methylphenyl)-1,2,4-triazine-3,5-dione
CID 46004990
[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55857703
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
ethyl (3R)-1-[4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93159062
ethyl 1-[4-[(2-chlorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46005170

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione (CID 46005012) is 2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione is Cc1cccc(-n2nc(C(=O)N3CCCC3)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is BTYKRSICVGEBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-15-5-4-6-18(13-15)30-22(33)29(14-16-7-9-17(10-8-16)23(24,25)26)21(32)19(27-30)20(31)28-11-2-3-12-28/h4-10,13H,2-3,11-12,14H2,1H3.
What are the key properties of 2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 458.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-6-(pyrrolidine-1-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 46005012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).