4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide

C28H31ClF3N3O3 — CID 20796429

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 20796429) has the molecular formula C28H31ClF3N3O3 and a molecular weight of 550.02 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 20796429
• Molecular Formula: C28H31ClF3N3O3
• Molecular Weight: 550.02 g/mol
• Exact Mass: 549.20
• IUPAC Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CCCc4cccc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C28H31ClF3N3O3/c1-38-19-7-8-24-20(16-19)25(21(29)17-33-24)22(30)9-10-28(27(36)34-37)11-14-35(15-12-28)13-3-5-18-4-2-6-23(31)26(18)32/h2,4,6-8,16-17,22,37H,3,5,9-15H2,1H3,(H,34,36)/t22-/m1/s1
• InChIKey: VMKVTBRKRODUTP-JOCHJYFZSA-N
• XLogP: 6.19
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.02
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide (CID 20796429) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide.

What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide?

The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)NO)CCN(CCCc4cccc(F)c4F)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide?

The InChIKey is VMKVTBRKRODUTP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31ClF3N3O3/c1-38-19-7-8-24-20(16-19)25(21(29)17-33-24)22(30)9-10-28(27(36)34-37)11-14-35(15-12-28)13-3-5-18-4-2-6-23(31)26(18)32/h2,4,6-8,16-17,22,37H,3,5,9-15H2,1H3,(H,34,36)/t22-/m1/s1.

What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide?

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 550.02 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[3-(2,3-difluorophenyl)propyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20796429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).