N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

C22H23FN4O4 — CID 46005238

IUPACN,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCN(CC)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C22H23FN4O4/c1-4-25(5-2)20(28)19-21(29)26(14-15-7-6-8-16(23)13-15)22(30)27(24-19)17-9-11-18(31-3)12-10-17/h6-13H,4-5,14H2,1-3H3
InChIKeySGRQIIMLWPSXET-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.07
Rot. Bonds7

About N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide

N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 46005238) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID46005238
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC NameN,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCCN(CC)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C22H23FN4O4/c1-4-25(5-2)20(28)19-21(29)26(14-15-7-6-8-16(23)13-15)22(30)27(24-19)17-9-11-18(31-3)12-10-17/h6-13H,4-5,14H2,1-3H3
InChIKeySGRQIIMLWPSXET-UHFFFAOYSA-N
XLogP2.07
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005234
N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836077
N,N-diethyl-2-(3-fluorophenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005784
N-ethyl-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 42836168
N-benzyl-2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004098
N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005213
N-[(2S)-butan-2-yl]-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93159412
N-cyclohexyl-4-[(3-fluorophenyl)methyl]-N-methyl-3,5-dioxo-2-phenyl-1,2,4-triazine-6-carboxamide
CID 42835851
N-ethyl-2-(4-methoxyphenyl)-N-methyl-3,5-dioxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42836023
2-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835803
2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836281
N-benzyl-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-N-methyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 83283616

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 46005238) is N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is CCN(CC)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is SGRQIIMLWPSXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-4-25(5-2)20(28)19-21(29)26(14-15-7-6-8-16(23)13-15)22(30)27(24-19)17-9-11-18(31-3)12-10-17/h6-13H,4-5,14H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 46005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).