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

C20H21F9N2O2 — CID 155440959

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C20H21F9N2O2/c21-18(22,23)14-3-1-2-13(10-14)11-30-7-4-17(12-30)5-8-31(9-6-17)16(32)33-15(19(24,25)26)20(27,28)29/h1-3,10,15H,4-9,11-12H2
InChIKeyLSQGGAGLJIXSNA-UHFFFAOYSA-N
MW492.38 g/mol
LogP5.62
Rot. Bonds3

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

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 155440959) has the molecular formula C20H21F9N2O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID155440959
Molecular FormulaC20H21F9N2O2
Molecular Weight492.38 g/mol
Exact Mass492.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C20H21F9N2O2/c21-18(22,23)14-3-1-2-13(10-14)11-30-7-4-17(12-30)5-8-31(9-6-17)16(32)33-15(19(24,25)26)20(27,28)29/h1-3,10,15H,4-9,11-12H2
InChIKeyLSQGGAGLJIXSNA-UHFFFAOYSA-N
XLogP5.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.38
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

Methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3235365
US10030020, Example 162
CID 132114524
US10030020, Example 184
CID 132114537
US10030020, Example 163
CID 132114547
US10030020, Example 149
CID 132114549
US10030020, Example 147
CID 132114562
US10030020, Example 152
CID 132114588
US10030020, Example 191
CID 132114590
US10030020, Example 148
CID 132114605
US10030020, Example 48
CID 132114635
US10030020, Example 160
CID 132114666
US10030020, Example 177
CID 132114742

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 155440959) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(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-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is LSQGGAGLJIXSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F9N2O2/c21-18(22,23)14-3-1-2-13(10-14)11-30-7-4-17(12-30)5-8-31(9-6-17)16(32)33-15(19(24,25)26)20(27,28)29/h1-3,10,15H,4-9,11-12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 492.38 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[[3-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 155440959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).