2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate

C22H29ClF6N3O4P — CID 155670045

About 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate

2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate (PubChem CID 155670045) has the molecular formula C22H29ClF6N3O4P and a molecular weight of 579.91 g/mol. Its IUPAC name is 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate.

Molecular Properties

• Compound Name: 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate
• PubChem CID: 155670045
• Molecular Formula: C22H29ClF6N3O4P
• Molecular Weight: 579.91 g/mol
• Exact Mass: 579.15
• IUPAC Name: 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate
• SMILES: CCN(CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12)CCOP(=O)(OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C22H29ClF6N3O4P/c1-3-32(11-12-34-37(33,35-14-21(24,25)26)36-15-22(27,28)29)10-4-5-16(2)31-19-8-9-30-20-13-17(23)6-7-18(19)20/h6-9,13,16H,3-5,10-12,14-15H2,1-2H3,(H,30,31)/t16-/m1/s1
• InChIKey: BRKDAZLIXYCMOT-MRXNPFEDSA-N
• XLogP: 7.07
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.91
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate?

The IUPAC name of 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate (CID 155670045) is 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate.

What is the SMILES notation for 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate?

The canonical SMILES for 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate is CCN(CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12)CCOP(=O)(OCC(F)(F)F)OCC(F)(F)F.

What is the InChIKey of 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate?

The InChIKey is BRKDAZLIXYCMOT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29ClF6N3O4P/c1-3-32(11-12-34-37(33,35-14-21(24,25)26)36-15-22(27,28)29)10-4-5-16(2)31-19-8-9-30-20-13-17(23)6-7-18(19)20/h6-9,13,16H,3-5,10-12,14-15H2,1-2H3,(H,30,31)/t16-/m1/s1.

What are the key properties of 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate?

2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate has a molecular weight of 579.91 g/mol, XLogP of 7.07, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4R)-4-[(7-chloroquinolin-4-yl)amino]pentyl]-ethylamino]ethyl bis(2,2,2-trifluoroethyl) phosphate is sourced from PubChem (CID 155670045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).