3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol

C33H42F3N3O4 — CID 22469693

About 3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol

3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol (PubChem CID 22469693) has the molecular formula C33H42F3N3O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
• PubChem CID: 22469693
• Molecular Formula: C33H42F3N3O4
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.31
• IUPAC Name: 3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol
• SMILES: COc1ccc2ncc(CN3CCOCC3)c(C(O)CCC3(CO)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C33H42F3N3O4/c1-42-25-4-5-30-27(19-25)32(23(20-37-30)21-39-13-15-43-16-14-39)31(41)6-7-33(22-40)8-11-38(12-9-33)10-2-3-26-28(35)17-24(34)18-29(26)36/h4-5,17-20,31,40-41H,2-3,6-16,21-22H2,1H3
• InChIKey: RPJMWTRZUSYKSK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 78.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol (CID 22469693) is 3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol.

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

The canonical SMILES for 3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol is COc1ccc2ncc(CN3CCOCC3)c(C(O)CCC3(CO)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is RPJMWTRZUSYKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N3O4/c1-42-25-4-5-30-27(19-25)32(23(20-37-30)21-39-13-15-43-16-14-39)31(41)6-7-33(22-40)8-11-38(12-9-33)10-2-3-26-28(35)17-24(34)18-29(26)36/h4-5,17-20,31,40-41H,2-3,6-16,21-22H2,1H3.

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

3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol has a molecular weight of 601.71 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(hydroxymethyl)-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]-1-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propan-1-ol is sourced from PubChem (CID 22469693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).