N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid

C29H32F3N3O6 — CID 18379321

About N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid

N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18379321) has the molecular formula C29H32F3N3O6 and a molecular weight of 575.58 g/mol. Its IUPAC name is N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18379321
• Molecular Formula: C29H32F3N3O6
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.22
• IUPAC Name: N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCCC3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H31N3O4.C2HF3O2/c1-19-16-21(23-8-4-5-9-24(23)28-19)18-34-22-12-10-20(11-13-22)26(32)29-27(17-25(31)30-33)14-6-2-3-7-15-27;3-2(4,5)1(6)7/h4-5,8-13,16,33H,2-3,6-7,14-15,17-18H2,1H3,(H,29,32)(H,30,31);(H,6,7)
• InChIKey: GSMSWTXXEPAGRM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 137.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	5.47
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-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid (CID 18379321) is N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCCC3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is GSMSWTXXEPAGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4.C2HF3O2/c1-19-16-21(23-8-4-5-9-24(23)28-19)18-34-22-12-10-20(11-13-22)26(32)29-27(17-25(31)30-33)14-6-2-3-7-15-27;3-2(4,5)1(6)7/h4-5,8-13,16,33H,2-3,6-7,14-15,17-18H2,1H3,(H,29,32)(H,30,31);(H,6,7).

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

N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.58 g/mol, XLogP of 5.47, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(hydroxyamino)-2-oxoethyl]cycloheptyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18379321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).