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

C37H40F3N5O7 — CID 142765381

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

[1-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylphenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 142765381) has the molecular formula C37H40F3N5O7 and a molecular weight of 723.75 g/mol. Its IUPAC name is [1-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylphenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylphenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 142765381
• Molecular Formula: C37H40F3N5O7
• Molecular Weight: 723.75 g/mol
• Exact Mass: 723.29
• IUPAC Name: [1-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylphenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(CNC(=O)CCN2CCC(OC(=O)C(F)(F)F)CC2)c1
• InChI: InChI=1S/C37H40F3N5O7/c1-22-17-24(19-41-21-31(47)27-6-9-30(46)34-28(27)7-10-33(49)44-34)5-8-29(22)43-35(50)25-4-2-3-23(18-25)20-42-32(48)13-16-45-14-11-26(12-15-45)52-36(51)37(38,39)40/h2-10,17-18,26,31,41,46-47H,11-16,19-21H2,1H3,(H,42,48)(H,43,50)(H,44,49)/t31-/m0/s1
• InChIKey: OWDNVQUTRUFSCP-HKBQPEDESA-N
• XLogP: 4.19
• TPSA: 173.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.75
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylphenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 142765381) is [1-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylphenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [1-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylphenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate is Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)c1cccc(CNC(=O)CCN2CCC(OC(=O)C(F)(F)F)CC2)c1.

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

The InChIKey is OWDNVQUTRUFSCP-HKBQPEDESA-N. The full InChI is InChI=1S/C37H40F3N5O7/c1-22-17-24(19-41-21-31(47)27-6-9-30(46)34-28(27)7-10-33(49)44-34)5-8-29(22)43-35(50)25-4-2-3-23(18-25)20-42-32(48)13-16-45-14-11-26(12-15-45)52-36(51)37(38,39)40/h2-10,17-18,26,31,41,46-47H,11-16,19-21H2,1H3,(H,42,48)(H,43,50)(H,44,49)/t31-/m0/s1.

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

[1-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylphenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 723.75 g/mol, XLogP of 4.19, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[3-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylphenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142765381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).