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

C27H31F4N3O3 — CID 20797848

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

(1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol (PubChem CID 20797848) has the molecular formula C27H31F4N3O3 and a molecular weight of 521.56 g/mol. Its IUPAC name is (1R)-1-(3-fluoro-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-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
• PubChem CID: 20797848
• Molecular Formula: C27H31F4N3O3
• Molecular Weight: 521.56 g/mol
• Exact Mass: 521.23
• IUPAC Name: (1R)-1-(3-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(F)c([C@H](O)CCC3(CO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C27H31F4N3O3/c1-37-18-2-3-23-19(14-18)25(22(30)15-33-23)24(36)4-5-27(16-35)6-9-34(10-7-27)11-8-32-17-12-20(28)26(31)21(29)13-17/h2-3,12-15,24,32,35-36H,4-11,16H2,1H3/t24-/m1/s1
• InChIKey: HTNQPYJXBPMVKZ-XMMPIXPASA-N
• XLogP: 4.80
• TPSA: 77.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
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 (1R)-1-(3-fluoro-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-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol (CID 20797848) is (1R)-1-(3-fluoro-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-fluoro-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-fluoro-6-methoxyquinolin-4-yl)-3-[4-(hydroxymethyl)-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidin-4-yl]propan-1-ol is COc1ccc2ncc(F)c([C@H](O)CCC3(CO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is HTNQPYJXBPMVKZ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31F4N3O3/c1-37-18-2-3-23-19(14-18)25(22(30)15-33-23)24(36)4-5-27(16-35)6-9-34(10-7-27)11-8-32-17-12-20(28)26(31)21(29)13-17/h2-3,12-15,24,32,35-36H,4-11,16H2,1H3/t24-/m1/s1.

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

(1R)-1-(3-fluoro-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 521.56 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-fluoro-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 20797848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).