N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide

C29H30F3N3O4 — CID 22471677

About N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide

N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide (PubChem CID 22471677) has the molecular formula C29H30F3N3O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
• PubChem CID: 22471677
• Molecular Formula: C29H30F3N3O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(C)c(C(O)CCC3(C(=O)NO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C29H30F3N3O4/c1-18-17-33-25-6-5-20(39-2)16-22(25)27(18)26(36)7-8-29(28(37)34-38)9-12-35(13-10-29)11-3-4-21-23(31)14-19(30)15-24(21)32/h5-6,14-17,26,36,38H,7-13H2,1-2H3,(H,34,37)
• InChIKey: SVKHTHHZBIKRLW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide?

The IUPAC name of N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide (CID 22471677) is N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide.

What is the SMILES notation for N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide?

The canonical SMILES for N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide is COc1ccc2ncc(C)c(C(O)CCC3(C(=O)NO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1.

What is the InChIKey of N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide?

The InChIKey is SVKHTHHZBIKRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4/c1-18-17-33-25-6-5-20(39-2)16-22(25)27(18)26(36)7-8-29(28(37)34-38)9-12-35(13-10-29)11-3-4-21-23(31)14-19(30)15-24(21)32/h5-6,14-17,26,36,38H,7-13H2,1-2H3,(H,34,37).

What are the key properties of N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide?

N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide has a molecular weight of 541.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide is sourced from PubChem (CID 22471677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).