N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

C26H20ClFN4O5 — CID 42836377

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1Cl
InChIInChI=1S/C26H20ClFN4O5/c1-15-2-8-19(11-20(15)27)32-26(35)31(13-16-3-6-18(28)7-4-16)25(34)23(30-32)24(33)29-12-17-5-9-21-22(10-17)37-14-36-21/h2-11H,12-14H2,1H3,(H,29,33)
InChIKeyFVABEXHKQCWBBE-UHFFFAOYSA-N
MW522.92 g/mol
LogP3.20
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836377) has the molecular formula C26H20ClFN4O5 and a molecular weight of 522.92 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID42836377
Molecular FormulaC26H20ClFN4O5
Molecular Weight522.92 g/mol
Exact Mass522.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1Cl
InChIInChI=1S/C26H20ClFN4O5/c1-15-2-8-19(11-20(15)27)32-26(35)31(13-16-3-6-18(28)7-4-16)25(34)23(30-32)24(33)29-12-17-5-9-21-22(10-17)37-14-36-21/h2-11H,12-14H2,1H3,(H,29,33)
InChIKeyFVABEXHKQCWBBE-UHFFFAOYSA-N
XLogP3.20
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.92
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-benzyl-2-(3-fluoro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836337
N,4-bis[(4-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004746
2-(3,5-dimethylphenyl)-N,4-bis[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836493
4-benzyl-2-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836364
4-benzyl-2-(3-chloro-4-methylphenyl)-N-[2-(dimethylamino)ethyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005915
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836234
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004076
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590207
4-[(3-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005067
2-(3-chlorophenyl)-4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005329
N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-2-[4-(trifluoromethyl)phenyl]-1,2,4-triazine-6-carboxamide
CID 46005383
N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)-4-[(2-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005086

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836377) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is Cc1ccc(-n2nc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n(Cc3ccc(F)cc3)c2=O)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is FVABEXHKQCWBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O5/c1-15-2-8-19(11-20(15)27)32-26(35)31(13-16-3-6-18(28)7-4-16)25(34)23(30-32)24(33)29-12-17-5-9-21-22(10-17)37-14-36-21/h2-11H,12-14H2,1H3,(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 522.92 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylphenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).