1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline

C30H41F3N2O4 — CID 21253771

About 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline

1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline (PubChem CID 21253771) has the molecular formula C30H41F3N2O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

• Compound Name: 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline
• PubChem CID: 21253771
• Molecular Formula: C30H41F3N2O4
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.30
• IUPAC Name: 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline
• SMILES: COCCCN1CCCc2ccc(COC3CNCCC3c3ccc(OCCCOCC(F)(F)F)cc3)cc21
• InChI: InChI=1S/C30H41F3N2O4/c1-36-16-3-15-35-14-2-5-25-7-6-23(19-28(25)35)21-39-29-20-34-13-12-27(29)24-8-10-26(11-9-24)38-18-4-17-37-22-30(31,32)33/h6-11,19,27,29,34H,2-5,12-18,20-22H2,1H3
• InChIKey: JFQLGZJZJAVHJY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 52.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline?

The IUPAC name of 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline (CID 21253771) is 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline.

What is the SMILES notation for 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline?

The canonical SMILES for 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline is COCCCN1CCCc2ccc(COC3CNCCC3c3ccc(OCCCOCC(F)(F)F)cc3)cc21.

What is the InChIKey of 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline?

The InChIKey is JFQLGZJZJAVHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N2O4/c1-36-16-3-15-35-14-2-5-25-7-6-23(19-28(25)35)21-39-29-20-34-13-12-27(29)24-8-10-26(11-9-24)38-18-4-17-37-22-30(31,32)33/h6-11,19,27,29,34H,2-5,12-18,20-22H2,1H3.

What are the key properties of 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline?

1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline has a molecular weight of 550.66 g/mol, XLogP of 5.49, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-7-[[4-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 21253771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).