(1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol

C29H37F3N4O3 — CID 20797758

About (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol

(1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol (PubChem CID 20797758) has the molecular formula C29H37F3N4O3 and a molecular weight of 546.63 g/mol. Its IUPAC name is (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 20797758
• Molecular Formula: C29H37F3N4O3
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.28
• IUPAC Name: (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(CO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H37F3N4O3/c1-35(2)25-17-34-24-5-4-20(39-3)16-21(24)27(25)26(38)6-7-29(18-37)8-11-36(12-9-29)13-10-33-19-14-22(30)28(32)23(31)15-19/h4-5,14-17,26,33,37-38H,6-13,18H2,1-3H3/t26-/m1/s1
• InChIKey: ZKYDANFXKORXHC-AREMUKBSSA-N
• XLogP: 4.73
• TPSA: 81.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol?

The IUPAC name of (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol (CID 20797758) is (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol.

What is the SMILES notation for (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol?

The canonical SMILES for (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(CO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol?

The InChIKey is ZKYDANFXKORXHC-AREMUKBSSA-N. The full InChI is InChI=1S/C29H37F3N4O3/c1-35(2)25-17-34-24-5-4-20(39-3)16-21(24)27(25)26(38)6-7-29(18-37)8-11-36(12-9-29)13-10-33-19-14-22(30)28(32)23(31)15-19/h4-5,14-17,26,33,37-38H,6-13,18H2,1-3H3/t26-/m1/s1.

What are the key properties of (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol?

(1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol has a molecular weight of 546.63 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 20797758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).