1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C18H20F6N2O — CID 3235366

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H20F6N2O/c1-12(27)26-4-2-16(3-5-26)10-25(11-16)9-13-6-14(17(19,20)21)8-15(7-13)18(22,23)24/h6-8H,2-5,9-11H2,1H3
InChIKeyFEPFHTOSBAFMGB-UHFFFAOYSA-N
MW394.36 g/mol
LogP4.17
Rot. Bonds2

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 3235366) has the molecular formula C18H20F6N2O and a molecular weight of 394.36 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID3235366
Molecular FormulaC18H20F6N2O
Molecular Weight394.36 g/mol
Exact Mass394.15
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H20F6N2O/c1-12(27)26-4-2-16(3-5-26)10-25(11-16)9-13-6-14(17(19,20)21)8-15(7-13)18(22,23)24/h6-8H,2-5,9-11H2,1H3
InChIKeyFEPFHTOSBAFMGB-UHFFFAOYSA-N
XLogP4.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 3235366) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is CC(=O)N1CCC2(CC1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is FEPFHTOSBAFMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N2O/c1-12(27)26-4-2-16(3-5-26)10-25(11-16)9-13-6-14(17(19,20)21)8-15(7-13)18(22,23)24/h6-8H,2-5,9-11H2,1H3.
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 394.36 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 3235366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).