carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C26H33F6N3O4 — CID 161467741

About carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 161467741) has the molecular formula C26H33F6N3O4 and a molecular weight of 565.56 g/mol. Its IUPAC name is carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 161467741
• Molecular Formula: C26H33F6N3O4
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.24
• IUPAC Name: carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: Cc1ccc(CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C2)cc1N1CCCCC1.O=C=O
• InChI: InChI=1S/C25H33F6N3O2.CO2/c1-18-5-6-19(15-20(18)33-10-3-2-4-11-33)16-32-12-7-23(17-32)8-13-34(14-9-23)22(35)36-21(24(26,27)28)25(29,30)31;2-1-3/h5-6,15,21H,2-4,7-14,16-17H2,1H3
• InChIKey: WCQYYRRUEVBXTJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 161467741) is carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is Cc1ccc(CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C2)cc1N1CCCCC1.O=C=O.

What is the InChIKey of carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is WCQYYRRUEVBXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F6N3O2.CO2/c1-18-5-6-19(15-20(18)33-10-3-2-4-11-33)16-32-12-7-23(17-32)8-13-34(14-9-23)22(35)36-21(24(26,27)28)25(29,30)31;2-1-3/h5-6,15,21H,2-4,7-14,16-17H2,1H3;.

What are the key properties of carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 565.56 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 2-[(4-methyl-3-piperidin-1-ylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 161467741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).