[[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate

C29H29F3N4O6 — CID 91604720

About [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate

[[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate (PubChem CID 91604720) has the molecular formula C29H29F3N4O6 and a molecular weight of 586.57 g/mol. Its IUPAC name is [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 91604720
• Molecular Formula: C29H29F3N4O6
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.20
• IUPAC Name: [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate
• SMILES: CC(=O)N1CCCC(CC(=O)NOC(=O)C(F)(F)F)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
• InChI: InChI=1S/C29H29F3N4O6/c1-18-14-21(23-6-3-4-7-24(23)33-18)16-41-22-10-8-20(9-11-22)26(39)34-28(12-5-13-36(17-28)19(2)37)15-25(38)35-42-27(40)29(30,31)32/h3-4,6-11,14H,5,12-13,15-17H2,1-2H3,(H,34,39)(H,35,38)
• InChIKey: IJRGKASDVCWNSM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate (CID 91604720) is [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate is CC(=O)N1CCCC(CC(=O)NOC(=O)C(F)(F)F)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1.

What is the InChIKey of [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is IJRGKASDVCWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O6/c1-18-14-21(23-6-3-4-7-24(23)33-18)16-41-22-10-8-20(9-11-22)26(39)34-28(12-5-13-36(17-28)19(2)37)15-25(38)35-42-27(40)29(30,31)32/h3-4,6-11,14H,5,12-13,15-17H2,1-2H3,(H,34,39)(H,35,38).

What are the key properties of [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate?

[[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 586.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[1-acetyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]piperidin-3-yl]acetyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91604720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).