N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide

C29H34F3N3O4 — CID 20798172

About N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide

N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide (PubChem CID 20798172) has the molecular formula C29H34F3N3O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide
• PubChem CID: 20798172
• Molecular Formula: C29H34F3N3O4
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.25
• IUPAC Name: N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(C)c([C@H](O)CCC3(C(=O)NO)CCN(CCCc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H34F3N3O4/c1-18-17-33-24-6-5-20(39-2)16-21(24)26(18)25(36)7-8-29(28(37)34-38)9-12-35(13-10-29)11-3-4-19-14-22(30)27(32)23(31)15-19/h5-6,14-17,25,36,38H,3-4,7-13H2,1-2H3,(H,34,37)/t25-/m1/s1
• InChIKey: AGQBJFIDZJLTDW-RUZDIDTESA-N
• XLogP: 5.00
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide?

The IUPAC name of N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide (CID 20798172) is N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide.

What is the SMILES notation for N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide?

The canonical SMILES for N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide is COc1ccc2ncc(C)c([C@H](O)CCC3(C(=O)NO)CCN(CCCc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide?

The InChIKey is AGQBJFIDZJLTDW-RUZDIDTESA-N. The full InChI is InChI=1S/C29H34F3N3O4/c1-18-17-33-24-6-5-20(39-2)16-21(24)26(18)25(36)7-8-29(28(37)34-38)9-12-35(13-10-29)11-3-4-19-14-22(30)27(32)23(31)15-19/h5-6,14-17,25,36,38H,3-4,7-13H2,1-2H3,(H,34,37)/t25-/m1/s1.

What are the key properties of N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide?

N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 20798172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).