1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol

C29H24F12N4O2 — CID 54577432

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol (PubChem CID 54577432) has the molecular formula C29H24F12N4O2 and a molecular weight of 688.51 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol.

Molecular Properties

• Compound Name: 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol
• PubChem CID: 54577432
• Molecular Formula: C29H24F12N4O2
• Molecular Weight: 688.51 g/mol
• Exact Mass: 688.17
• IUPAC Name: 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol
• SMILES: CN(CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1ccc(C(F)(F)F)c2nc(C(F)(F)F)ccc12
• InChI: InChI=1S/C29H24F12N4O2/c1-45(13-21(47)14-5-7-19(27(33,34)35)25-16(14)6-8-22(43-25)28(36,37)38)10-9-42-12-20(46)17-11-23(29(39,40)41)44-24-15(17)3-2-4-18(24)26(30,31)32/h2-8,11,20-21,42,46-47H,9-10,12-13H2,1H3
• InChIKey: WCVXRYWEJNJVMP-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 81.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.51
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
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-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol?

The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol (CID 54577432) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol.

What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol?

The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol is CN(CCNCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1ccc(C(F)(F)F)c2nc(C(F)(F)F)ccc12.

What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol?

The InChIKey is WCVXRYWEJNJVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F12N4O2/c1-45(13-21(47)14-5-7-19(27(33,34)35)25-16(14)6-8-22(43-25)28(36,37)38)10-9-42-12-20(46)17-11-23(29(39,40)41)44-24-15(17)3-2-4-18(24)26(30,31)32/h2-8,11,20-21,42,46-47H,9-10,12-13H2,1H3.

What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol?

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol has a molecular weight of 688.51 g/mol, XLogP of 7.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[2-[[2-[2,8-bis(trifluoromethyl)quinolin-5-yl]-2-hydroxyethyl]-methylamino]ethylamino]ethanol is sourced from PubChem (CID 54577432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).