1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C26H32F9N3O2 — CID 155921902

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155921902) has the molecular formula C26H32F9N3O2 and a molecular weight of 589.54 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 155921902
• Molecular Formula: C26H32F9N3O2
• Molecular Weight: 589.54 g/mol
• Exact Mass: 589.24
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC1CCCN(c2cc(C(F)(F)F)ccc2CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C2)C1
• InChI: InChI=1S/C26H32F9N3O2/c1-17-3-2-9-38(14-17)20-13-19(24(27,28)29)5-4-18(20)15-36-10-6-23(16-36)7-11-37(12-8-23)22(39)40-21(25(30,31)32)26(33,34)35/h4-5,13,17,21H,2-3,6-12,14-16H2,1H3
• InChIKey: QUVCOLJQOQQFBQ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.54
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 155921902) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is CC1CCCN(c2cc(C(F)(F)F)ccc2CN2CCC3(CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)C2)C1.

What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

The InChIKey is QUVCOLJQOQQFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F9N3O2/c1-17-3-2-9-38(14-17)20-13-19(24(27,28)29)5-4-18(20)15-36-10-6-23(16-36)7-11-37(12-8-23)22(39)40-21(25(30,31)32)26(33,34)35/h4-5,13,17,21H,2-3,6-12,14-16H2,1H3.

What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 589.54 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155921902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).