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

C24H30F3N5O3 — CID 164518232

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

7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid (PubChem CID 164518232) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid.

Molecular Properties

• Compound Name: 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid
• PubChem CID: 164518232
• Molecular Formula: C24H30F3N5O3
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.23
• IUPAC Name: 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid
• SMILES: O=C(O)CCCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
• InChI: InChI=1S/C24H30F3N5O3/c25-24(26,27)23-29-28-20-10-11-21(30-32(20)23)31-14-12-18(13-15-31)17-6-8-19(9-7-17)35-16-4-2-1-3-5-22(33)34/h6-9,18H,1-5,10-16H2,(H,33,34)
• InChIKey: GPHZTRYGQWWWLV-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid?

The IUPAC name of 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid (CID 164518232) is 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid.

What is the SMILES notation for 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid?

The canonical SMILES for 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid is O=C(O)CCCCCCOc1ccc(C2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1.

What is the InChIKey of 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid?

The InChIKey is GPHZTRYGQWWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c25-24(26,27)23-29-28-20-10-11-21(30-32(20)23)31-14-12-18(13-15-31)17-6-8-19(9-7-17)35-16-4-2-1-3-5-22(33)34/h6-9,18H,1-5,10-16H2,(H,33,34).

What are the key properties of 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid?

7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid has a molecular weight of 493.53 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[1-[3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]phenoxy]heptanoic acid is sourced from PubChem (CID 164518232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).