4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid

C27H28ClF4N3O3 — CID 22468775

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid (PubChem CID 22468775) has the molecular formula C27H28ClF4N3O3 and a molecular weight of 553.98 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 22468775
• Molecular Formula: C27H28ClF4N3O3
• Molecular Weight: 553.98 g/mol
• Exact Mass: 553.18
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)O)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C27H28ClF4N3O3/c1-38-17-2-3-23-18(14-17)24(19(28)15-34-23)20(29)4-5-27(26(36)37)6-9-35(10-7-27)11-8-33-16-12-21(30)25(32)22(31)13-16/h2-3,12-15,20,33H,4-11H2,1H3,(H,36,37)
• InChIKey: MNJOTUKESIAMHN-UHFFFAOYSA-N
• XLogP: 6.38
• 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	553.98
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid (CID 22468775) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(C(F)CCC3(C(=O)O)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is MNJOTUKESIAMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4N3O3/c1-38-17-2-3-23-18(14-17)24(19(28)15-34-23)20(29)4-5-27(26(36)37)6-9-35(10-7-27)11-8-33-16-12-21(30)25(32)22(31)13-16/h2-3,12-15,20,33H,4-11H2,1H3,(H,36,37).

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid has a molecular weight of 553.98 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22468775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).