methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate

C25H32F3N5O3 — CID 164518243

IUPACmethyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C25H32F3N5O3/c1-35-23(34)6-4-2-3-5-17-36-20-9-7-18(8-10-20)19-13-15-32(16-14-19)22-12-11-21-29-30-24(25(26,27)28)33(21)31-22/h7-10,19H,2-6,11-17H2,1H3
InChIKeyGHSARDGWVHPRMQ-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.79
Rot. Bonds9

About methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate

methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate (PubChem CID 164518243) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate.

Molecular Properties

Compound Namemethyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate
PubChem CID164518243
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC Namemethyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate
SMILESCOC(=O)CCCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIInChI=1S/C25H32F3N5O3/c1-35-23(34)6-4-2-3-5-17-36-20-9-7-18(8-10-20)19-13-15-32(16-14-19)22-12-11-21-29-30-24(25(26,27)28)33(21)31-22/h7-10,19H,2-6,11-17H2,1H3
InChIKeyGHSARDGWVHPRMQ-UHFFFAOYSA-N
XLogP4.79
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate?
The IUPAC name of methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate (CID 164518243) is methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate.
What is the SMILES notation for methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate?
The canonical SMILES for methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate is COC(=O)CCCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.
What is the InChIKey of methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate?
The InChIKey is GHSARDGWVHPRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-35-23(34)6-4-2-3-5-17-36-20-9-7-18(8-10-20)19-13-15-32(16-14-19)22-12-11-21-29-30-24(25(26,27)28)33(21)31-22/h7-10,19H,2-6,11-17H2,1H3.
What are the key properties of methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate?
methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate has a molecular weight of 507.56 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoate is sourced from PubChem (CID 164518243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).