2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid

C22H29F3N4O5 — CID 68812064

IUPAC2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid
SMILESCn1c(=O)c(NCCCCc2cccc(OC(C)(C)C(=O)O)c2)nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C22H29F3N4O5/c1-21(2,19(31)32)34-16-10-6-9-15(14-16)8-4-5-12-26-17-18(30)28(3)20(33)29(27-17)13-7-11-22(23,24)25/h6,9-10,14H,4-5,7-8,11-13H2,1-3H3,(H,26,27)(H,31,32)
InChIKeyWIICAYXIIBIACA-UHFFFAOYSA-N
MW486.49 g/mol
LogP2.96
Rot. Bonds12

About 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid

2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid (PubChem CID 68812064) has the molecular formula C22H29F3N4O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid
PubChem CID68812064
Molecular FormulaC22H29F3N4O5
Molecular Weight486.49 g/mol
Exact Mass486.21
IUPAC Name2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid
SMILESCn1c(=O)c(NCCCCc2cccc(OC(C)(C)C(=O)O)c2)nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C22H29F3N4O5/c1-21(2,19(31)32)34-16-10-6-9-15(14-16)8-4-5-12-26-17-18(30)28(3)20(33)29(27-17)13-7-11-22(23,24)25/h6,9-10,14H,4-5,7-8,11-13H2,1-3H3,(H,26,27)(H,31,32)
InChIKeyWIICAYXIIBIACA-UHFFFAOYSA-N
XLogP2.96
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]pentanoic acid
CID 68810710
2-[3-[3-[[3,5-dioxo-2,4-bis(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]propyl]phenoxy]-2-methylpropanoic acid
CID 87584537
2-[3-[4-[[2-heptyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoic acid
CID 11853594
2-methyl-2-[3-[2-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]ethyl]phenoxy]propanoic acid
CID 68811103
2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoic acid
CID 68813452
2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]propanoic acid
CID 68811739
2-[3-[3-[(2-benzyl-4-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propyl]phenoxy]-2-methylpropanoic acid
CID 68809827
ethyl 2-[3-[4-[(4-benzyl-2-heptyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]butyl]phenoxy]-2-methylpropanoate
CID 11853849
2-[3-[5-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]pentyl]phenoxy]-2-methylpropanoate
CID 154075595
ethyl 4-[6-[4-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butylamino]-4-heptyl-3,5-dioxo-1,2,4-triazin-2-yl]-2-oxobutanoate
CID 68580991
2-methyl-2-[3-[3-[[2-methyl-3,5-dioxo-4-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]propyl]phenoxy]pentanoic acid
CID 68820734
2-methyl-2-[4-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]oxy]butyl]phenoxy]pentanoic acid
CID 68810394

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid (CID 68812064) is 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid is Cn1c(=O)c(NCCCCc2cccc(OC(C)(C)C(=O)O)c2)nn(CCCC(F)(F)F)c1=O.
What is the InChIKey of 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid?
The InChIKey is WIICAYXIIBIACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O5/c1-21(2,19(31)32)34-16-10-6-9-15(14-16)8-4-5-12-26-17-18(30)28(3)20(33)29(27-17)13-7-11-22(23,24)25/h6,9-10,14H,4-5,7-8,11-13H2,1-3H3,(H,26,27)(H,31,32).
What are the key properties of 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid?
2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid has a molecular weight of 486.49 g/mol, XLogP of 2.96, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[4-[[4-methyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]propanoic acid is sourced from PubChem (CID 68812064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).