2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid

C23H31F3N4O5 — CID 68812807

IUPAC2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid
SMILESCCCC(C)(Oc1ccc(CCN(CCCC(F)(F)F)c2nn(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIInChI=1S/C23H31F3N4O5/c1-5-12-22(2,20(32)33)35-17-9-7-16(8-10-17)11-15-30(14-6-13-23(24,25)26)18-19(31)28(3)21(34)29(4)27-18/h7-10H,5-6,11-15H2,1-4H3,(H,32,33)
InChIKeyKJZSBVNGIGHXJN-UHFFFAOYSA-N
MW500.52 g/mol
LogP2.89
Rot. Bonds12

About 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid

2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid (PubChem CID 68812807) has the molecular formula C23H31F3N4O5 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid
PubChem CID68812807
Molecular FormulaC23H31F3N4O5
Molecular Weight500.52 g/mol
Exact Mass500.22
IUPAC Name2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid
SMILESCCCC(C)(Oc1ccc(CCN(CCCC(F)(F)F)c2nn(C)c(=O)n(C)c2=O)cc1)C(=O)O
InChIInChI=1S/C23H31F3N4O5/c1-5-12-22(2,20(32)33)35-17-9-7-16(8-10-17)11-15-30(14-6-13-23(24,25)26)18-19(31)28(3)21(34)29(4)27-18/h7-10H,5-6,11-15H2,1-4H3,(H,32,33)
InChIKeyKJZSBVNGIGHXJN-UHFFFAOYSA-N
XLogP2.89
TPSA106.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
ethyl 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 59298836
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-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-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(3-phenylpropyl)amino]ethyl]phenoxy]propyl propanoate
CID 151345194
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-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid
CID 68810702
2-methyl-2-[4-(methylaminomethyl)phenoxy]pentanoic acid
CID 69141990
2-[4-[2-[(2-heptyl-4-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68810807
2-(4-ethylphenoxy)-2-methyloctanoic acid
CID 175308867
2-[4-[2-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)oxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 68811676
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid?
The IUPAC name of 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid (CID 68812807) is 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid.
What is the SMILES notation for 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid?
The canonical SMILES for 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid is CCCC(C)(Oc1ccc(CCN(CCCC(F)(F)F)c2nn(C)c(=O)n(C)c2=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid?
The InChIKey is KJZSBVNGIGHXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O5/c1-5-12-22(2,20(32)33)35-17-9-7-16(8-10-17)11-15-30(14-6-13-23(24,25)26)18-19(31)28(3)21(34)29(4)27-18/h7-10H,5-6,11-15H2,1-4H3,(H,32,33).
What are the key properties of 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid?
2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid has a molecular weight of 500.52 g/mol, XLogP of 2.89, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(4,4,4-trifluorobutyl)amino]ethyl]phenoxy]-2-methylpentanoic acid is sourced from PubChem (CID 68812807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).