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

C22H21F3N4O4 — CID 42836168

IUPACN-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESCCN(C)C(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C22H21F3N4O4/c1-4-27(2)19(30)18-20(31)28(13-14-6-5-7-17(12-14)33-3)21(32)29(26-18)16-10-8-15(9-11-16)22(23,24)25/h5-12H,4,13H2,1-3H3
InChIKeyJUVCSFWOLOVRJA-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.56
Rot. Bonds6

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

N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (PubChem CID 42836168) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
PubChem CID42836168
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC NameN-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
SMILESCCN(C)C(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(OC)c2)c1=O
InChIInChI=1S/C22H21F3N4O4/c1-4-27(2)19(30)18-20(31)28(13-14-6-5-7-17(12-14)33-3)21(32)29(26-18)16-10-8-15(9-11-16)22(23,24)25/h5-12H,4,13H2,1-3H3
InChIKeyJUVCSFWOLOVRJA-UHFFFAOYSA-N
XLogP2.56
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-2-(4-methoxyphenyl)-N-methyl-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42836023
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxylic acid
CID 46003705
N-benzyl-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 83283616
N,4-dibenzyl-2-(3-methoxyphenyl)-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005416
N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005238
2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-N-propyl-1,2,4-triazine-6-carboxamide
CID 46005441
N-ethyl-N-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835908
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
4-benzyl-2-(3,5-dimethylphenyl)-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006052
2-(3-chloro-4-methylphenyl)-4-[(3-chlorophenyl)methyl]-N-ethyl-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836464
N,4-dibenzyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836139
2-(4-chlorophenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835808

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide (CID 42836168) is N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is CCN(C)C(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(OC)c2)c1=O.
What is the InChIKey of N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
The InChIKey is JUVCSFWOLOVRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-4-27(2)19(30)18-20(31)28(13-14-6-5-7-17(12-14)33-3)21(32)29(26-18)16-10-8-15(9-11-16)22(23,24)25/h5-12H,4,13H2,1-3H3.
What are the key properties of N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide?
N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).