[1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate

C39H44F3N5O7 — CID 142765330

About [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate

[1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 142765330) has the molecular formula C39H44F3N5O7 and a molecular weight of 751.80 g/mol. Its IUPAC name is [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 142765330
• Molecular Formula: C39H44F3N5O7
• Molecular Weight: 751.80 g/mol
• Exact Mass: 751.32
• IUPAC Name: [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: CC(Cc1ccc(CNC(=O)c2cccc(CNC(=O)CCN3CCC(OC(=O)C(F)(F)F)CC3)c2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C39H44F3N5O7/c1-24(43-23-33(49)30-9-11-32(48)36-31(30)10-12-35(51)46-36)19-25-5-7-26(8-6-25)21-45-37(52)28-4-2-3-27(20-28)22-44-34(50)15-18-47-16-13-29(14-17-47)54-38(53)39(40,41)42/h2-12,20,24,29,33,43,48-49H,13-19,21-23H2,1H3,(H,44,50)(H,45,52)(H,46,51)/t24?,33-/m0/s1
• InChIKey: JEKGFQGQYJLBLB-RULBIBMZSA-N
• XLogP: 3.99
• TPSA: 173.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.80
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 142765330) is [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate is CC(Cc1ccc(CNC(=O)c2cccc(CNC(=O)CCN3CCC(OC(=O)C(F)(F)F)CC3)c2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is JEKGFQGQYJLBLB-RULBIBMZSA-N. The full InChI is InChI=1S/C39H44F3N5O7/c1-24(43-23-33(49)30-9-11-32(48)36-31(30)10-12-35(51)46-36)19-25-5-7-26(8-6-25)21-45-37(52)28-4-2-3-27(20-28)22-44-34(50)15-18-47-16-13-29(14-17-47)54-38(53)39(40,41)42/h2-12,20,24,29,33,43,48-49H,13-19,21-23H2,1H3,(H,44,50)(H,45,52)(H,46,51)/t24?,33-/m0/s1.

What are the key properties of [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

[1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 751.80 g/mol, XLogP of 3.99, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]methylcarbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142765330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).