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

C33H37F3N4O6 — CID 91194568

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

[[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 91194568) has the molecular formula C33H37F3N4O6 and a molecular weight of 642.68 g/mol. Its IUPAC name is [[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 91194568
• Molecular Formula: C33H37F3N4O6
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.27
• IUPAC Name: [[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoyl]amino] 2,2,2-trifluoroacetate
• SMILES: Cc1cc(COc2ccc(C(=O)NC(CC(=O)NOC(=O)C(F)(F)F)C3CCN(C(=O)C(C)(C)C)CC3)cc2)c2ccccc2n1
• InChI: InChI=1S/C33H37F3N4O6/c1-20-17-23(25-7-5-6-8-26(25)37-20)19-45-24-11-9-22(10-12-24)29(42)38-27(18-28(41)39-46-31(44)33(34,35)36)21-13-15-40(16-14-21)30(43)32(2,3)4/h5-12,17,21,27H,13-16,18-19H2,1-4H3,(H,38,42)(H,39,41)
• InChIKey: ZOIKBHNLPSMIED-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	5.03
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 [[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoyl]amino] 2,2,2-trifluoroacetate (CID 91194568) is [[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoyl]amino] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoyl]amino] 2,2,2-trifluoroacetate is Cc1cc(COc2ccc(C(=O)NC(CC(=O)NOC(=O)C(F)(F)F)C3CCN(C(=O)C(C)(C)C)CC3)cc2)c2ccccc2n1.

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

The InChIKey is ZOIKBHNLPSMIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O6/c1-20-17-23(25-7-5-6-8-26(25)37-20)19-45-24-11-9-22(10-12-24)29(42)38-27(18-28(41)39-46-31(44)33(34,35)36)21-13-15-40(16-14-21)30(43)32(2,3)4/h5-12,17,21,27H,13-16,18-19H2,1-4H3,(H,38,42)(H,39,41).

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

[[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 642.68 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91194568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).