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

C23H24F3N5O3 — CID 46005132

IUPACN-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C23H24F3N5O3/c1-15-6-4-9-18(12-15)31-22(34)30(14-16-7-5-8-17(13-16)23(24,25)26)21(33)19(28-31)20(32)27-10-11-29(2)3/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,32)
InChIKeyOFPJDTAVCSPKRT-UHFFFAOYSA-N
MW475.47 g/mol
LogP2.06
Rot. Bonds7

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

N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (PubChem CID 46005132) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
PubChem CID46005132
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC NameN-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
SMILESCc1cccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C23H24F3N5O3/c1-15-6-4-9-18(12-15)31-22(34)30(14-16-7-5-8-17(13-16)23(24,25)26)21(33)19(28-31)20(32)27-10-11-29(2)3/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,32)
InChIKeyOFPJDTAVCSPKRT-UHFFFAOYSA-N
XLogP2.06
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methylphenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835991
N-(furan-2-ylmethyl)-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005119
4-benzyl-2-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836108
N-(3-methoxypropyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[3-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836209
2-(3-methylphenyl)-6-(morpholine-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
CID 46005136
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
4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005915
2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835803
2-(3-methylphenyl)-3,5-dioxo-N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46004996
4-[(3-methylphenyl)methyl]-3,5-dioxo-2-phenyl-N-propyl-1,2,4-triazine-6-carboxamide
CID 46004382
4-benzyl-N-(3-methoxypropyl)-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004938

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide (CID 46005132) is N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is Cc1cccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is OFPJDTAVCSPKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-15-6-4-9-18(12-15)31-22(34)30(14-16-7-5-8-17(13-16)23(24,25)26)21(33)19(28-31)20(32)27-10-11-29(2)3/h4-9,12-13H,10-11,14H2,1-3H3,(H,27,32).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide?
N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 475.47 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-(3-methylphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).