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

C20H24F6N2O2 — CID 3235365

IUPACmethyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H24F6N2O2/c1-30-17(29)28-8-4-18(5-9-28)2-6-27(7-3-18)13-14-10-15(19(21,22)23)12-16(11-14)20(24,25)26/h10-12H,2-9,13H2,1H3
InChIKeyHITALGHPEFMLAD-UHFFFAOYSA-N
MW438.41 g/mol
LogP5.17
Rot. Bonds2

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

methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 3235365) has the molecular formula C20H24F6N2O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID3235365
Molecular FormulaC20H24F6N2O2
Molecular Weight438.41 g/mol
Exact Mass438.17
IUPAC Namemethyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCOC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C20H24F6N2O2/c1-30-17(29)28-8-4-18(5-9-28)2-6-27(7-3-18)13-14-10-15(19(21,22)23)12-16(11-14)20(24,25)26/h10-12H,2-9,13H2,1H3
InChIKeyHITALGHPEFMLAD-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 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 3235365) is methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is COC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is HITALGHPEFMLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6N2O2/c1-30-17(29)28-8-4-18(5-9-28)2-6-27(7-3-18)13-14-10-15(19(21,22)23)12-16(11-14)20(24,25)26/h10-12H,2-9,13H2,1H3.
What are the key properties of methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
methyl 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-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 9-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 3235365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).