[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol

C28H33F4N3O2S — CID 20796202

About [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol

[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (PubChem CID 20796202) has the molecular formula C28H33F4N3O2S and a molecular weight of 551.65 g/mol. Its IUPAC name is [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
• PubChem CID: 20796202
• Molecular Formula: C28H33F4N3O2S
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.22
• IUPAC Name: [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(CN)c([C@H](F)CCC3(CO)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H33F4N3O2S/c1-37-19-2-3-25-21(12-19)26(18(15-33)16-34-25)22(29)4-5-28(17-36)6-8-35(9-7-28)10-11-38-20-13-23(30)27(32)24(31)14-20/h2-3,12-14,16,22,36H,4-11,15,17,33H2,1H3/t22-/m1/s1
• InChIKey: ZUTINLMBYOYTMB-JOCHJYFZSA-N
• XLogP: 5.78
• TPSA: 71.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (CID 20796202) is [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is COc1ccc2ncc(CN)c([C@H](F)CCC3(CO)CCN(CCSc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

The InChIKey is ZUTINLMBYOYTMB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33F4N3O2S/c1-37-19-2-3-25-21(12-19)26(18(15-33)16-34-25)22(29)4-5-28(17-36)6-8-35(9-7-28)10-11-38-20-13-23(30)27(32)24(31)14-20/h2-3,12-14,16,22,36H,4-11,15,17,33H2,1H3/t22-/m1/s1.

What are the key properties of [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol has a molecular weight of 551.65 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-[2-(3,4,5-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 20796202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).