N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide

C28H32F3N3O4S — CID 20798101

About N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide

N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (PubChem CID 20798101) has the molecular formula C28H32F3N3O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• PubChem CID: 20798101
• Molecular Formula: C28H32F3N3O4S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(C)c([C@H](O)CCC3(C(=O)NO)CCN(CCSc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C28H32F3N3O4S/c1-17-16-32-22-4-3-19(38-2)15-20(22)25(17)23(35)5-6-28(27(36)33-37)7-9-34(10-8-28)11-12-39-24-14-18(29)13-21(30)26(24)31/h3-4,13-16,23,35,37H,5-12H2,1-2H3,(H,33,36)/t23-/m1/s1
• InChIKey: QCRSYPDCBUQABM-HSZRJFAPSA-N
• XLogP: 5.16
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', '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-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The IUPAC name of N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide (CID 20798101) is N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide.

What is the SMILES notation for N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The canonical SMILES for N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is COc1ccc2ncc(C)c([C@H](O)CCC3(C(=O)NO)CCN(CCSc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

The InChIKey is QCRSYPDCBUQABM-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H32F3N3O4S/c1-17-16-32-22-4-3-19(38-2)15-20(22)25(17)23(35)5-6-28(27(36)33-37)7-9-34(10-8-28)11-12-39-24-14-18(29)13-21(30)26(24)31/h3-4,13-16,23,35,37H,5-12H2,1-2H3,(H,33,36)/t23-/m1/s1.

What are the key properties of N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide?

N-hydroxy-4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide has a molecular weight of 563.64 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxamide is sourced from PubChem (CID 20798101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).