1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol

C28H46F3N5O4 — CID 71202655

About 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol

1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol (PubChem CID 71202655) has the molecular formula C28H46F3N5O4 and a molecular weight of 573.70 g/mol. Its IUPAC name is 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol
• PubChem CID: 71202655
• Molecular Formula: C28H46F3N5O4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.35
• IUPAC Name: 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol
• SMILES: CC(O)CNCCN(CCN(CC(C)O)CC(C)O)CCN(CC(C)O)c1ccnc2cc(C(F)(F)F)ccc12
• InChI: InChI=1S/C28H46F3N5O4/c1-20(37)16-32-9-10-34(11-12-35(17-21(2)38)18-22(3)39)13-14-36(19-23(4)40)27-7-8-33-26-15-24(28(29,30)31)5-6-25(26)27/h5-8,15,20-23,32,37-40H,9-14,16-19H2,1-4H3
• InChIKey: CPTKFDJPILPMCU-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 115.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol?

The IUPAC name of 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol (CID 71202655) is 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol.

What is the SMILES notation for 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol?

The canonical SMILES for 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol is CC(O)CNCCN(CCN(CC(C)O)CC(C)O)CCN(CC(C)O)c1ccnc2cc(C(F)(F)F)ccc12.

What is the InChIKey of 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol?

The InChIKey is CPTKFDJPILPMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46F3N5O4/c1-20(37)16-32-9-10-34(11-12-35(17-21(2)38)18-22(3)39)13-14-36(19-23(4)40)27-7-8-33-26-15-24(28(29,30)31)5-6-25(26)27/h5-8,15,20-23,32,37-40H,9-14,16-19H2,1-4H3.

What are the key properties of 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol?

1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol has a molecular weight of 573.70 g/mol, XLogP of 1.78, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-hydroxypropyl-[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]amino]ethylamino]propan-2-ol is sourced from PubChem (CID 71202655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).