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

C27H30ClF2N3O4S — CID 20797349

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide (PubChem CID 20797349) has the molecular formula C27H30ClF2N3O4S and a molecular weight of 566.07 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
• PubChem CID: 20797349
• Molecular Formula: C27H30ClF2N3O4S
• Molecular Weight: 566.07 g/mol
• Exact Mass: 565.16
• IUPAC Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)NO)CCN(CCSc4c(F)cccc4F)CC3)c2c1
• InChI: InChI=1S/C27H30ClF2N3O4S/c1-37-17-5-6-22-18(15-17)24(19(28)16-31-22)23(34)7-8-27(26(35)32-36)9-11-33(12-10-27)13-14-38-25-20(29)3-2-4-21(25)30/h2-6,15-16,23,34,36H,7-14H2,1H3,(H,32,35)/t23-/m1/s1
• InChIKey: GVSOTFKFOOARHI-HSZRJFAPSA-N
• XLogP: 5.37
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.07
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide (CID 20797349) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide.

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

The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide is COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)NO)CCN(CCSc4c(F)cccc4F)CC3)c2c1.

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

The InChIKey is GVSOTFKFOOARHI-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30ClF2N3O4S/c1-37-17-5-6-22-18(15-17)24(19(28)16-31-22)23(34)7-8-27(26(35)32-36)9-11-33(12-10-27)13-14-38-25-20(29)3-2-4-21(25)30/h2-6,15-16,23,34,36H,7-14H2,1H3,(H,32,35)/t23-/m1/s1.

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

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide has a molecular weight of 566.07 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,6-difluorophenyl)sulfanylethyl]-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 20797349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).