N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid

C26H26F3N3O6 — CID 87907442

About N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid

N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87907442) has the molecular formula C26H26F3N3O6 and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87907442
• Molecular Formula: C26H26F3N3O6
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.18
• IUPAC Name: N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25N3O4.C2HF3O2/c1-15-13-17(19-5-2-3-7-21(19)25-15)14-31-18-11-9-16(10-12-18)23(28)26-22-8-4-6-20(22)24(29)27-30;3-2(4,5)1(6)7/h2-3,5,7,9-13,20,22,30H,4,6,8,14H2,1H3,(H,26,28)(H,27,29);(H,6,7)/t20-,22-;/m0./s1
• InChIKey: NBMGSFVMJZXCKH-DTRWSJPISA-N
• XLogP: 4.16
• TPSA: 137.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid (CID 87907442) is N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(C(=O)N[C@H]3CCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is NBMGSFVMJZXCKH-DTRWSJPISA-N. The full InChI is InChI=1S/C24H25N3O4.C2HF3O2/c1-15-13-17(19-5-2-3-7-21(19)25-15)14-31-18-11-9-16(10-12-18)23(28)26-22-8-4-6-20(22)24(29)27-30;3-2(4,5)1(6)7/h2-3,5,7,9-13,20,22,30H,4,6,8,14H2,1H3,(H,26,28)(H,27,29);(H,6,7)/t20-,22-;/m0./s1.

What are the key properties of N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?

N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.50 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-(hydroxycarbamoyl)cyclopentyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87907442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).