(1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol

C32H40F3N3O5 — CID 20798181

About (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol

(1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol (PubChem CID 20798181) has the molecular formula C32H40F3N3O5 and a molecular weight of 603.68 g/mol. Its IUPAC name is (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
• PubChem CID: 20798181
• Molecular Formula: C32H40F3N3O5
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.29
• IUPAC Name: (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(CN3CCOCC3)c([C@H](O)CCC3(CO)CCN(CCOc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C32H40F3N3O5/c1-41-24-2-3-27-25(18-24)30(22(19-36-27)20-38-10-13-42-14-11-38)28(40)4-5-32(21-39)6-8-37(9-7-32)12-15-43-29-17-23(33)16-26(34)31(29)35/h2-3,16-19,28,39-40H,4-15,20-21H2,1H3/t28-/m1/s1
• InChIKey: CKXZSKYDNGJMMF-MUUNZHRXSA-N
• XLogP: 4.46
• TPSA: 87.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

The IUPAC name of (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol (CID 20798181) is (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol.

What is the SMILES notation for (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

The canonical SMILES for (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol is COc1ccc2ncc(CN3CCOCC3)c([C@H](O)CCC3(CO)CCN(CCOc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

The InChIKey is CKXZSKYDNGJMMF-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H40F3N3O5/c1-41-24-2-3-27-25(18-24)30(22(19-36-27)20-38-10-13-42-14-11-38)28(40)4-5-32(21-39)6-8-37(9-7-32)12-15-43-29-17-23(33)16-26(34)31(29)35/h2-3,16-19,28,39-40H,4-15,20-21H2,1H3/t28-/m1/s1.

What are the key properties of (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol?

(1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol has a molecular weight of 603.68 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[4-(hydroxymethyl)-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol is sourced from PubChem (CID 20798181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).