methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

C20H24F6N2O2 — CID 3235462

IUPACmethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOC(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C20H24F6N2O2/c1-30-17(29)28-7-4-18(5-8-28)3-2-6-27(13-18)12-14-9-15(19(21,22)23)11-16(10-14)20(24,25)26/h9-11H,2-8,12-13H2,1H3
InChIKeyKPLXWLHASUYBRD-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.17
Rot. Bonds2

About methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 3235462) has the molecular formula C20H24F6N2O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID3235462
Molecular FormulaC20H24F6N2O2
Molecular Weight438.41 g/mol
Exact Mass438.17
IUPAC Namemethyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCOC(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIInChI=1S/C20H24F6N2O2/c1-30-17(29)28-7-4-18(5-8-28)3-2-6-27(13-18)12-14-9-15(19(21,22)23)11-16(10-14)20(24,25)26/h9-11H,2-8,12-13H2,1H3
InChIKeyKPLXWLHASUYBRD-UHFFFAOYSA-N
XLogP5.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 3235462) is methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is COC(=O)N1CCC2(CCCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1.
What is the InChIKey of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is KPLXWLHASUYBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N2O2/c1-30-17(29)28-7-4-18(5-8-28)3-2-6-27(13-18)12-14-9-15(19(21,22)23)11-16(10-14)20(24,25)26/h9-11H,2-8,12-13H2,1H3.
What are the key properties of methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 3235462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).