[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate

C29H33F8NO2 — CID 87191098

About [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate

[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate (PubChem CID 87191098) has the molecular formula C29H33F8NO2 and a molecular weight of 579.57 g/mol. Its IUPAC name is [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate.

Molecular Properties

• Compound Name: [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate
• PubChem CID: 87191098
• Molecular Formula: C29H33F8NO2
• Molecular Weight: 579.57 g/mol
• Exact Mass: 579.24
• IUPAC Name: [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate
• SMILES: CC(=O)OC1C(F)(F)CCN(C(CCC(C)(C)C)c2ccc(C(F)(F)F)cc2)C1(C)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H33F8NO2/c1-18(39)40-24-26(5,20-10-12-22(13-11-20)29(35,36)37)38(17-16-27(24,30)31)23(14-15-25(2,3)4)19-6-8-21(9-7-19)28(32,33)34/h6-13,23-24H,14-17H2,1-5H3
• InChIKey: AHEXCXDWBBXEKF-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.57
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate?

The IUPAC name of [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate (CID 87191098) is [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate.

What is the SMILES notation for [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate?

The canonical SMILES for [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate is CC(=O)OC1C(F)(F)CCN(C(CCC(C)(C)C)c2ccc(C(F)(F)F)cc2)C1(C)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate?

The InChIKey is AHEXCXDWBBXEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F8NO2/c1-18(39)40-24-26(5,20-10-12-22(13-11-20)29(35,36)37)38(17-16-27(24,30)31)23(14-15-25(2,3)4)19-6-8-21(9-7-19)28(32,33)34/h6-13,23-24H,14-17H2,1-5H3.

What are the key properties of [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate?

[1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate has a molecular weight of 579.57 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pentyl]-4,4-difluoro-2-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl] acetate is sourced from PubChem (CID 87191098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).