N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid

C27H29F3N4O8S — CID 18379181

About N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid

N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 18379181) has the molecular formula C27H29F3N4O8S and a molecular weight of 626.61 g/mol. Its IUPAC name is N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 18379181
• Molecular Formula: C27H29F3N4O8S
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.17
• IUPAC Name: N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(S(C)(=O)=O)C3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28N4O6S.C2HF3O2/c1-17-13-19(21-5-3-4-6-22(21)26-17)15-35-20-9-7-18(8-10-20)24(31)27-25(14-23(30)28-32)11-12-29(16-25)36(2,33)34;3-2(4,5)1(6)7/h3-10,13,32H,11-12,14-16H2,1-2H3,(H,27,31)(H,28,30);(H,6,7)
• InChIKey: MBVGOZPJHBZQAZ-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 175.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid (CID 18379181) is N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(S(C)(=O)=O)C3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MBVGOZPJHBZQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6S.C2HF3O2/c1-17-13-19(21-5-3-4-6-22(21)26-17)15-35-20-9-7-18(8-10-20)24(31)27-25(14-23(30)28-32)11-12-29(16-25)36(2,33)34;3-2(4,5)1(6)7/h3-10,13,32H,11-12,14-16H2,1-2H3,(H,27,31)(H,28,30);(H,6,7).

What are the key properties of N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid?

N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.61 g/mol, XLogP of 2.78, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-methylsulfonylpyrrolidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18379181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).