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

C35H34F6N4O8 — CID 18379225

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

N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18379225) has the molecular formula C35H34F6N4O8 and a molecular weight of 752.67 g/mol. Its IUPAC name is N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 18379225
• Molecular Formula: C35H34F6N4O8
• Molecular Weight: 752.67 g/mol
• Exact Mass: 752.23
• IUPAC Name: N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCN(c4ccccc4)C3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H32N4O4.2C2HF3O2/c1-22-18-24(27-10-5-6-11-28(27)32-22)20-39-26-14-12-23(13-15-26)30(37)33-31(19-29(36)34-38)16-7-17-35(21-31)25-8-3-2-4-9-25;2*3-2(4,5)1(6)7/h2-6,8-15,18,38H,7,16-17,19-21H2,1H3,(H,33,37)(H,34,36);2*(H,6,7)
• InChIKey: YRUAQKMDMXMCEC-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 178.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.67
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	5
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-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 18379225) is N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCN(c4ccccc4)C3)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is YRUAQKMDMXMCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4.2C2HF3O2/c1-22-18-24(27-10-5-6-11-28(27)32-22)20-39-26-14-12-23(13-15-26)30(37)33-31(19-29(36)34-38)16-7-17-35(21-31)25-8-3-2-4-9-25;2*3-2(4,5)1(6)7/h2-6,8-15,18,38H,7,16-17,19-21H2,1H3,(H,33,37)(H,34,36);2*(H,6,7).

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

N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 752.67 g/mol, XLogP of 6.05, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(hydroxyamino)-2-oxoethyl]-1-phenylpiperidin-3-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18379225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).