methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate

C23H24F2N4O6 — CID 162544397

IUPACmethyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(O)Cn1c(=O)nc(Nc2ccc(OCC(F)F)cc2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C23H24F2N4O6/c1-14-3-5-15(6-4-14)11-28-21(26-16-7-9-17(10-8-16)35-13-19(24)25)27-22(32)29(23(28)33)12-18(30)20(31)34-2/h3-10,18-19,30H,11-13H2,1-2H3,(H,26,27,32)
InChIKeyJXXMZSAFXDRTRV-UHFFFAOYSA-N
MW490.46 g/mol
LogP1.68
Rot. Bonds10

About methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate

methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate (PubChem CID 162544397) has the molecular formula C23H24F2N4O6 and a molecular weight of 490.46 g/mol. Its IUPAC name is methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate
PubChem CID162544397
Molecular FormulaC23H24F2N4O6
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Namemethyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate
SMILESCOC(=O)C(O)Cn1c(=O)nc(Nc2ccc(OCC(F)F)cc2)n(Cc2ccc(C)cc2)c1=O
InChIInChI=1S/C23H24F2N4O6/c1-14-3-5-15(6-4-14)11-28-21(26-16-7-9-17(10-8-16)35-13-19(24)25)27-22(32)29(23(28)33)12-18(30)20(31)34-2/h3-10,18-19,30H,11-13H2,1-2H3,(H,26,27,32)
InChIKeyJXXMZSAFXDRTRV-UHFFFAOYSA-N
XLogP1.68
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoic acid
CID 118945257
(2S)-2-[[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 118945221
methyl (2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(2-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 118945262
methyl (2R)-3-[3-[(4-chlorophenyl)methyl]-4-(4-ethoxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578937
methyl (2S)-3-[4-[4-(2-cyclopropylethyl)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 118945214
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-4-[4-[(6-methyl-3-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278497
3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-pentoxyanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278488
3-[4-[4-(cyclopropylmethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]propanoic acid
CID 130278228
methyl 3-[4-[4-[(3-fluoro-2-pyridinyl)oxy]anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
CID 144757211
(2S)-2-methyl-3-[3-[(4-methylphenyl)methyl]-2,6-dioxo-4-(4-piperidin-1-ylanilino)-1,3,5-triazin-1-yl]propanoic acid
CID 130278222
6-[4-[[5-ethyl-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-3-carboxamide
CID 118945736
(2S)-2-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-(4-propoxyanilino)-1,3,5-triazin-1-yl]methyl]butanoic acid
CID 130278166

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate (CID 162544397) is methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate is COC(=O)C(O)Cn1c(=O)nc(Nc2ccc(OCC(F)F)cc2)n(Cc2ccc(C)cc2)c1=O.
What is the InChIKey of methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate?
The InChIKey is JXXMZSAFXDRTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O6/c1-14-3-5-15(6-4-14)11-28-21(26-16-7-9-17(10-8-16)35-13-19(24)25)27-22(32)29(23(28)33)12-18(30)20(31)34-2/h3-10,18-19,30H,11-13H2,1-2H3,(H,26,27,32).
What are the key properties of methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate?
methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate has a molecular weight of 490.46 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(2,2-difluoroethoxy)anilino]-3-[(4-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazin-1-yl]-2-hydroxypropanoate is sourced from PubChem (CID 162544397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).