4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid

C30H35F4N3O3 — CID 22470576

About 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid

4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid (PubChem CID 22470576) has the molecular formula C30H35F4N3O3 and a molecular weight of 561.62 g/mol. Its IUPAC name is 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
• PubChem CID: 22470576
• Molecular Formula: C30H35F4N3O3
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.26
• IUPAC Name: 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(N(C)C)c(C(F)CCC3(C(=O)O)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C30H35F4N3O3/c1-36(2)26-18-35-25-7-6-21(40-3)17-22(25)27(26)23(32)8-9-30(29(38)39)10-13-37(14-11-30)12-4-5-19-15-20(31)16-24(33)28(19)34/h6-7,15-18,23H,4-5,8-14H2,1-3H3,(H,38,39)
• InChIKey: GSLWZXYJJOQQGY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid (CID 22470576) is 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(N(C)C)c(C(F)CCC3(C(=O)O)CCN(CCCc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

The InChIKey is GSLWZXYJJOQQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F4N3O3/c1-36(2)26-18-35-25-7-6-21(40-3)17-22(25)27(26)23(32)8-9-30(29(38)39)10-13-37(14-11-30)12-4-5-19-15-20(31)16-24(33)28(19)34/h6-7,15-18,23H,4-5,8-14H2,1-3H3,(H,38,39).

What are the key properties of 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid has a molecular weight of 561.62 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22470576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).