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

C34H42F3N5O7 — CID 142765357

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

[1-[3-[[5-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 142765357) has the molecular formula C34H42F3N5O7 and a molecular weight of 689.73 g/mol. Its IUPAC name is [1-[3-[[5-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[3-[[5-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 142765357
• Molecular Formula: C34H42F3N5O7
• Molecular Weight: 689.73 g/mol
• Exact Mass: 689.30
• IUPAC Name: [1-[3-[[5-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]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)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C34H42F3N5O7/c35-34(36,37)33(48)49-24-12-17-42(18-13-24)19-14-29(45)39-15-2-1-6-30(46)40-23-5-3-4-22(20-23)11-16-38-21-28(44)25-7-9-27(43)32-26(25)8-10-31(47)41-32/h3-5,7-10,20,24,28,38,43-44H,1-2,6,11-19,21H2,(H,39,45)(H,40,46)(H,41,47)/t28-/m0/s1
• InChIKey: WPHJNVPJLMTIRN-NDEPHWFRSA-N
• XLogP: 3.28
• TPSA: 173.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.73
LogP ≤ 5	3.28
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-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[3-[[5-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 142765357) is [1-[3-[[5-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [1-[3-[[5-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]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)Nc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

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

The InChIKey is WPHJNVPJLMTIRN-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H42F3N5O7/c35-34(36,37)33(48)49-24-12-17-42(18-13-24)19-14-29(45)39-15-2-1-6-30(46)40-23-5-3-4-22(20-23)11-16-38-21-28(44)25-7-9-27(43)32-26(25)8-10-31(47)41-32/h3-5,7-10,20,24,28,38,43-44H,1-2,6,11-19,21H2,(H,39,45)(H,40,46)(H,41,47)/t28-/m0/s1.

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

[1-[3-[[5-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 689.73 g/mol, XLogP of 3.28, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[5-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-5-oxopentyl]amino]-3-oxopropyl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142765357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).