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

C25H20F2N4O5 — CID 42836281

IUPAC2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)c(=O)n(Cc3cccc(F)c3)c2=O)cc1OC
InChIInChI=1S/C25H20F2N4O5/c1-35-20-10-9-19(13-21(20)36-2)31-25(34)30(14-15-5-3-6-16(26)11-15)24(33)22(29-31)23(32)28-18-8-4-7-17(27)12-18/h3-13H,14H2,1-2H3,(H,28,32)
InChIKeyDOFUULQFXSSBPC-UHFFFAOYSA-N
MW494.45 g/mol
LogP2.99
Rot. Bonds7

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

2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (PubChem CID 42836281) has the molecular formula C25H20F2N4O5 and a molecular weight of 494.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
PubChem CID42836281
Molecular FormulaC25H20F2N4O5
Molecular Weight494.45 g/mol
Exact Mass494.14
IUPAC Name2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)c(=O)n(Cc3cccc(F)c3)c2=O)cc1OC
InChIInChI=1S/C25H20F2N4O5/c1-35-20-10-9-19(13-21(20)36-2)31-25(34)30(14-15-5-3-6-16(26)11-15)24(33)22(29-31)23(32)28-18-8-4-7-17(27)12-18/h3-13H,14H2,1-2H3,(H,28,32)
InChIKeyDOFUULQFXSSBPC-UHFFFAOYSA-N
XLogP2.99
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836077
N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42835939
2-(3,4-dimethylphenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
CID 42835888
2-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-N-phenyl-1,2,4-triazine-6-carboxamide
CID 46149606
N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-2-(4-methylphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004863
4-benzyl-N-(3-fluorophenyl)-3,5-dioxo-2-(4-propan-2-ylphenyl)-1,2,4-triazine-6-carboxamide
CID 42836189
2-(3,5-dimethylphenyl)-N-(4-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46006147
N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005705
N-cyclopropyl-2-(3,4-dimethoxyphenyl)-4-[(3-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836250
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 42836234
4-[(3-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005234
N-(cyclopropylmethyl)-2-(3,4-dimethoxyphenyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 46005729

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide (CID 42836281) is 2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is COc1ccc(-n2nc(C(=O)Nc3cccc(F)c3)c(=O)n(Cc3cccc(F)c3)c2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
The InChIKey is DOFUULQFXSSBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O5/c1-35-20-10-9-19(13-21(20)36-2)31-25(34)30(14-15-5-3-6-16(26)11-15)24(33)22(29-31)23(32)28-18-8-4-7-17(27)12-18/h3-13H,14H2,1-2H3,(H,28,32).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide?
2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide has a molecular weight of 494.45 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-(3-fluorophenyl)-4-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 42836281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).