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

C25H30F9N3O3 — CID 145401336

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

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 145401336) has the molecular formula C25H30F9N3O3 and a molecular weight of 591.52 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• PubChem CID: 145401336
• Molecular Formula: C25H30F9N3O3
• Molecular Weight: 591.52 g/mol
• Exact Mass: 591.21
• IUPAC Name: 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
• SMILES: CC1CN(c2cc(C(F)(F)F)ccc2CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CCO1
• InChI: InChI=1S/C25H30F9N3O3/c1-16-14-36(11-12-39-16)19-13-18(23(26,27)28)4-3-17(19)15-37-8-2-5-22(37)6-9-35(10-7-22)21(38)40-20(24(29,30)31)25(32,33)34/h3-4,13,16,20H,2,5-12,14-15H2,1H3
• InChIKey: UCZVDMDCKSNGEG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 145401336) is 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

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

The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC1CN(c2cc(C(F)(F)F)ccc2CN2CCCC23CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CCO1.

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

The InChIKey is UCZVDMDCKSNGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F9N3O3/c1-16-14-36(11-12-39-16)19-13-18(23(26,27)28)4-3-17(19)15-37-8-2-5-22(37)6-9-35(10-7-22)21(38)40-20(24(29,30)31)25(32,33)34/h3-4,13,16,20H,2,5-12,14-15H2,1H3.

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

1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 591.52 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[2-(2-methylmorpholin-4-yl)-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 145401336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).