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

C38H42F3N5O7 — CID 142765359

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

[1-[3-[[3-[[3-[(2S)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 142765359) has the molecular formula C38H42F3N5O7 and a molecular weight of 737.78 g/mol. Its IUPAC name is [1-[3-[[3-[[3-[(2S)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-[[3-[[3-[(2S)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 142765359
• Molecular Formula: C38H42F3N5O7
• Molecular Weight: 737.78 g/mol
• Exact Mass: 737.30
• IUPAC Name: [1-[3-[[3-[[3-[(2S)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: C[C@@H](Cc1cccc(NC(=O)c2cccc(CNC(=O)CCN3CCC(OC(=O)C(F)(F)F)CC3)c2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C38H42F3N5O7/c1-23(42-22-32(48)29-8-10-31(47)35-30(29)9-11-34(50)45-35)18-24-4-3-7-27(20-24)44-36(51)26-6-2-5-25(19-26)21-43-33(49)14-17-46-15-12-28(13-16-46)53-37(52)38(39,40)41/h2-11,19-20,23,28,32,42,47-48H,12-18,21-22H2,1H3,(H,43,49)(H,44,51)(H,45,50)/t23-,32-/m0/s1
• InChIKey: CYLQUYOBJHHERD-UDNBHOFDSA-N
• XLogP: 4.32
• TPSA: 173.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.78
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [1-[3-[[3-[[3-[(2S)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 142765359) is [1-[3-[[3-[[3-[(2S)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [1-[3-[[3-[[3-[(2S)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate is C[C@@H](Cc1cccc(NC(=O)c2cccc(CNC(=O)CCN3CCC(OC(=O)C(F)(F)F)CC3)c2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is CYLQUYOBJHHERD-UDNBHOFDSA-N. The full InChI is InChI=1S/C38H42F3N5O7/c1-23(42-22-32(48)29-8-10-31(47)35-30(29)9-11-34(50)45-35)18-24-4-3-7-27(20-24)44-36(51)26-6-2-5-25(19-26)21-43-33(49)14-17-46-15-12-28(13-16-46)53-37(52)38(39,40)41/h2-11,19-20,23,28,32,42,47-48H,12-18,21-22H2,1H3,(H,43,49)(H,44,51)(H,45,50)/t23-,32-/m0/s1.

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

[1-[3-[[3-[[3-[(2S)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 737.78 g/mol, XLogP of 4.32, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[3-[[3-[(2S)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142765359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).