3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate

C28H40F3N4O5- — CID 152646950

IUPAC3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCn1c(=O)c(NCCCCc2ccccc2OCC(C)C(=O)[O-])nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C28H41F3N4O5/c1-3-4-5-6-11-18-34-25(36)24(33-35(27(34)39)19-12-16-28(29,30)31)32-17-10-9-14-22-13-7-8-15-23(22)40-20-21(2)26(37)38/h7-8,13,15,21H,3-6,9-12,14,16-20H2,1-2H3,(H,32,33)(H,37,38)/p-1
InChIKeyZGTCTYCAIPODQL-UHFFFAOYSA-M
MW569.65 g/mol
LogP3.92
Rot. Bonds19

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

3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate (PubChem CID 152646950) has the molecular formula C28H40F3N4O5- and a molecular weight of 569.65 g/mol. Its IUPAC name is 3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Name3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate
PubChem CID152646950
Molecular FormulaC28H40F3N4O5-
Molecular Weight569.65 g/mol
Exact Mass569.30
IUPAC Name3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCn1c(=O)c(NCCCCc2ccccc2OCC(C)C(=O)[O-])nn(CCCC(F)(F)F)c1=O
InChIInChI=1S/C28H41F3N4O5/c1-3-4-5-6-11-18-34-25(36)24(33-35(27(34)39)19-12-16-28(29,30)31)32-17-10-9-14-22-13-7-8-15-23(22)40-20-21(2)26(37)38/h7-8,13,15,21H,3-6,9-12,14,16-20H2,1-2H3,(H,32,33)(H,37,38)/p-1
InChIKeyZGTCTYCAIPODQL-UHFFFAOYSA-M
XLogP3.92
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate?
The IUPAC name of 3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate (CID 152646950) is 3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for 3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for 3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate is CCCCCCCn1c(=O)c(NCCCCc2ccccc2OCC(C)C(=O)[O-])nn(CCCC(F)(F)F)c1=O.
What is the InChIKey of 3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate?
The InChIKey is ZGTCTYCAIPODQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H41F3N4O5/c1-3-4-5-6-11-18-34-25(36)24(33-35(27(34)39)19-12-16-28(29,30)31)32-17-10-9-14-22-13-7-8-15-23(22)40-20-21(2)26(37)38/h7-8,13,15,21H,3-6,9-12,14,16-20H2,1-2H3,(H,32,33)(H,37,38)/p-1.
What are the key properties of 3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate?
3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate has a molecular weight of 569.65 g/mol, XLogP of 3.92, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[4-heptyl-3,5-dioxo-2-(4,4,4-trifluorobutyl)-1,2,4-triazin-6-yl]amino]butyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 152646950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).