4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide

C29H35F4N5O3 — CID 20796707

About 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide

4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide (PubChem CID 20796707) has the molecular formula C29H35F4N5O3 and a molecular weight of 577.62 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide
• PubChem CID: 20796707
• Molecular Formula: C29H35F4N5O3
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.27
• IUPAC Name: 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(N(C)C)c([C@H](F)CCC3(C(=O)NO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C29H35F4N5O3/c1-37(2)25-17-35-24-5-4-19(41-3)16-20(24)26(25)21(31)6-7-29(28(39)36-40)8-11-38(12-9-29)13-10-34-27-22(32)14-18(30)15-23(27)33/h4-5,14-17,21,34,40H,6-13H2,1-3H3,(H,36,39)/t21-/m1/s1
• InChIKey: YCLWJTVACQAVIV-OAQYLSRUSA-N
• XLogP: 5.22
• TPSA: 89.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	5.22
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-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide?

The IUPAC name of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide (CID 20796707) is 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide is COc1ccc2ncc(N(C)C)c([C@H](F)CCC3(C(=O)NO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide?

The InChIKey is YCLWJTVACQAVIV-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35F4N5O3/c1-37(2)25-17-35-24-5-4-19(41-3)16-20(24)26(25)21(31)6-7-29(28(39)36-40)8-11-38(12-9-29)13-10-34-27-22(32)14-18(30)15-23(27)33/h4-5,14-17,21,34,40H,6-13H2,1-3H3,(H,36,39)/t21-/m1/s1.

What are the key properties of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide?

4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide has a molecular weight of 577.62 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-N-hydroxy-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 20796707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).