16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid

C22H35F3N4O3 — CID 159007949

IUPAC16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C22H35F3N4O3/c23-22(24,25)21-27-26-18-17-28(15-16-29(18)21)19(30)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(31)32/h1-17H2,(H,31,32)
InChIKeyJSDPMJMDIQQHIZ-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.19
Rot. Bonds15

About 16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid

16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid (PubChem CID 159007949) has the molecular formula C22H35F3N4O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid.

Molecular Properties

Compound Name16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid
PubChem CID159007949
Molecular FormulaC22H35F3N4O3
Molecular Weight460.54 g/mol
Exact Mass460.27
IUPAC Name16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C22H35F3N4O3/c23-22(24,25)21-27-26-18-17-28(15-16-29(18)21)19(30)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(31)32/h1-17H2,(H,31,32)
InChIKeyJSDPMJMDIQQHIZ-UHFFFAOYSA-N
XLogP5.19
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid?
The IUPAC name of 16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid (CID 159007949) is 16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid.
What is the SMILES notation for 16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid?
The canonical SMILES for 16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid is O=C(O)CCCCCCCCCCCCCCC(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid?
The InChIKey is JSDPMJMDIQQHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N4O3/c23-22(24,25)21-27-26-18-17-28(15-16-29(18)21)19(30)13-11-9-7-5-3-1-2-4-6-8-10-12-14-20(31)32/h1-17H2,(H,31,32).
What are the key properties of 16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid?
16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid has a molecular weight of 460.54 g/mol, XLogP of 5.19, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-oxo-16-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]hexadecanoic acid is sourced from PubChem (CID 159007949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).