4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid

C28H31F4N3O4 — CID 20797928

About 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid

4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid (PubChem CID 20797928) has the molecular formula C28H31F4N3O4 and a molecular weight of 549.57 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 20797928
• Molecular Formula: C28H31F4N3O4
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.23
• IUPAC Name: 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CF)c([C@H](O)CCC3(C(=O)O)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H31F4N3O4/c1-39-19-2-3-23-20(14-19)25(17(15-29)16-34-23)24(36)4-5-28(27(37)38)6-9-35(10-7-28)11-8-33-26-21(31)12-18(30)13-22(26)32/h2-3,12-14,16,24,33,36H,4-11,15H2,1H3,(H,37,38)/t24-/m1/s1
• InChIKey: IYXMJXZZNZTDHL-XMMPIXPASA-N
• XLogP: 5.22
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid (CID 20797928) is 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CF)c([C@H](O)CCC3(C(=O)O)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is IYXMJXZZNZTDHL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31F4N3O4/c1-39-19-2-3-23-20(14-19)25(17(15-29)16-34-23)24(36)4-5-28(27(37)38)6-9-35(10-7-28)11-8-33-26-21(31)12-18(30)13-22(26)32/h2-3,12-14,16,24,33,36H,4-11,15H2,1H3,(H,37,38)/t24-/m1/s1.

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

4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid has a molecular weight of 549.57 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20797928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).