1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol

C28H35F3N4O3 — CID 22471660

About 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol

1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol (PubChem CID 22471660) has the molecular formula C28H35F3N4O3 and a molecular weight of 532.61 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 22471660
• Molecular Formula: C28H35F3N4O3
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.27
• IUPAC Name: 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(CN)c(C(O)CCC3(CO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H35F3N4O3/c1-38-20-2-3-24-21(14-20)26(18(15-32)16-34-24)25(37)4-5-28(17-36)6-9-35(10-7-28)11-8-33-27-22(30)12-19(29)13-23(27)31/h2-3,12-14,16,25,33,36-37H,4-11,15,17,32H2,1H3
• InChIKey: FCKJUJFINGHNLN-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 103.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol?

The IUPAC name of 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol (CID 22471660) is 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol.

What is the SMILES notation for 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol?

The canonical SMILES for 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(CN)c(C(O)CCC3(CO)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1.

What is the InChIKey of 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol?

The InChIKey is FCKJUJFINGHNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O3/c1-38-20-2-3-24-21(14-20)26(18(15-32)16-34-24)25(37)4-5-28(17-36)6-9-35(10-7-28)11-8-33-27-22(30)12-19(29)13-23(27)31/h2-3,12-14,16,25,33,36-37H,4-11,15,17,32H2,1H3.

What are the key properties of 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol?

1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol has a molecular weight of 532.61 g/mol, XLogP of 4.12, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 22471660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).