5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol

C28H38FNO3 — CID 175949860

About 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol

5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 175949860) has the molecular formula C28H38FNO3 and a molecular weight of 455.61 g/mol. Its IUPAC name is 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 175949860
• Molecular Formula: C28H38FNO3
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.28
• IUPAC Name: 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COC(OC)C1CCN(c2ccc(C3c4ccc(O)cc4CCC3CC(C)C)cc2F)CC1
• InChI: InChI=1S/C28H38FNO3/c1-18(2)15-21-6-5-20-16-23(31)8-9-24(20)27(21)22-7-10-26(25(29)17-22)30-13-11-19(12-14-30)28(32-3)33-4/h7-10,16-19,21,27-28,31H,5-6,11-15H2,1-4H3
• InChIKey: JHHJJDHIWVQPRF-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 175949860) is 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol is COC(OC)C1CCN(c2ccc(C3c4ccc(O)cc4CCC3CC(C)C)cc2F)CC1.

What is the InChIKey of 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is JHHJJDHIWVQPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FNO3/c1-18(2)15-21-6-5-20-16-23(31)8-9-24(20)27(21)22-7-10-26(25(29)17-22)30-13-11-19(12-14-30)28(32-3)33-4/h7-10,16-19,21,27-28,31H,5-6,11-15H2,1-4H3.

What are the key properties of 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol?

5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 455.61 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-fluorophenyl]-6-(2-methylpropyl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 175949860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).