1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid

C32H35F5N2O4 — CID 144844548

About 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid

1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid (PubChem CID 144844548) has the molecular formula C32H35F5N2O4 and a molecular weight of 606.63 g/mol. Its IUPAC name is 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid.

Molecular Properties

• Compound Name: 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid
• PubChem CID: 144844548
• Molecular Formula: C32H35F5N2O4
• Molecular Weight: 606.63 g/mol
• Exact Mass: 606.25
• IUPAC Name: 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid
• SMILES: CC.CC1(O)CCN(c2ccc(-c3cc(COc4cc5c(cn4)C4CC4C5)c(F)cc3C(F)(F)F)c(F)c2)CC1.O=CO
• InChI: InChI=1S/C29H27F5N2O2.C2H6.CH2O2/c1-28(37)4-6-36(7-5-28)19-2-3-20(26(31)12-19)22-10-18(25(30)13-24(22)29(32,33)34)15-38-27-11-17-8-16-9-21(16)23(17)14-35-27;1-2;2-1-3/h2-3,10-14,16,21,37H,4-9,15H2,1H3;1-2H3;1H,(H,2,3)
• InChIKey: ZYERDFYNSMDDJF-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.63
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid?

The IUPAC name of 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid (CID 144844548) is 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid.

What is the SMILES notation for 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid?

The canonical SMILES for 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid is CC.CC1(O)CCN(c2ccc(-c3cc(COc4cc5c(cn4)C4CC4C5)c(F)cc3C(F)(F)F)c(F)c2)CC1.O=CO.

What is the InChIKey of 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid?

The InChIKey is ZYERDFYNSMDDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N2O2.C2H6.CH2O2/c1-28(37)4-6-36(7-5-28)19-2-3-20(26(31)12-19)22-10-18(25(30)13-24(22)29(32,33)34)15-38-27-11-17-8-16-9-21(16)23(17)14-35-27;1-2;2-1-3/h2-3,10-14,16,21,37H,4-9,15H2,1H3;1-2H3;1H,(H,2,3).

What are the key properties of 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid?

1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid has a molecular weight of 606.63 g/mol, XLogP of 7.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-methylpiperidin-4-ol;ethane;formic acid is sourced from PubChem (CID 144844548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).