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

C33H40F3N5O7 — CID 142765401

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

[1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 142765401) has the molecular formula C33H40F3N5O7 and a molecular weight of 675.71 g/mol. Its IUPAC name is [1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 142765401
• Molecular Formula: C33H40F3N5O7
• Molecular Weight: 675.71 g/mol
• Exact Mass: 675.29
• IUPAC Name: [1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: O=C(CCN1CCC(OC(=O)C(F)(F)F)CC1)NCCCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C33H40F3N5O7/c34-33(35,36)32(47)48-23-12-16-41(17-13-23)18-14-28(44)38-15-2-1-3-29(45)39-22-6-4-21(5-7-22)19-37-20-27(43)24-8-10-26(42)31-25(24)9-11-30(46)40-31/h4-11,23,27,37,42-43H,1-3,12-20H2,(H,38,44)(H,39,45)(H,40,46)/t27-/m0/s1
• InChIKey: LWWOJVRFNLSCQN-MHZLTWQESA-N
• XLogP: 3.24
• TPSA: 173.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.71
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
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-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 142765401) is [1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate is O=C(CCN1CCC(OC(=O)C(F)(F)F)CC1)NCCCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

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

The InChIKey is LWWOJVRFNLSCQN-MHZLTWQESA-N. The full InChI is InChI=1S/C33H40F3N5O7/c34-33(35,36)32(47)48-23-12-16-41(17-13-23)18-14-28(44)38-15-2-1-3-29(45)39-22-6-4-21(5-7-22)19-37-20-27(43)24-8-10-26(42)31-25(24)9-11-30(46)40-31/h4-11,23,27,37,42-43H,1-3,12-20H2,(H,38,44)(H,39,45)(H,40,46)/t27-/m0/s1.

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

[1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 675.71 g/mol, XLogP of 3.24, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[5-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142765401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).