ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one

C22H40F2N2O — CID 176558123

IUPACethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one
SMILESCC.CCC(=O)N1CCC(N2CCC3(CCC(CC)CC3)CC2)C(F)(F)C1
InChIInChI=1S/C20H34F2N2O.C2H6/c1-3-16-5-8-19(9-6-16)10-13-23(14-11-19)17-7-12-24(18(25)4-2)15-20(17,21)22;1-2/h16-17H,3-15H2,1-2H3;1-2H3
InChIKeyLFNGYCXHOLESLO-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.34
Rot. Bonds3

About ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one

ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one (PubChem CID 176558123) has the molecular formula C22H40F2N2O and a molecular weight of 386.57 g/mol. Its IUPAC name is ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Nameethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one
PubChem CID176558123
Molecular FormulaC22H40F2N2O
Molecular Weight386.57 g/mol
Exact Mass386.31
IUPAC Nameethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one
SMILESCC.CCC(=O)N1CCC(N2CCC3(CCC(CC)CC3)CC2)C(F)(F)C1
InChIInChI=1S/C20H34F2N2O.C2H6/c1-3-16-5-8-19(9-6-16)10-13-23(14-11-19)17-7-12-24(18(25)4-2)15-20(17,21)22;1-2/h16-17H,3-15H2,1-2H3;1-2H3
InChIKeyLFNGYCXHOLESLO-UHFFFAOYSA-N
XLogP5.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one?
The IUPAC name of ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one (CID 176558123) is ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one.
What is the SMILES notation for ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one?
The canonical SMILES for ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one is CC.CCC(=O)N1CCC(N2CCC3(CCC(CC)CC3)CC2)C(F)(F)C1.
What is the InChIKey of ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one?
The InChIKey is LFNGYCXHOLESLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2N2O.C2H6/c1-3-16-5-8-19(9-6-16)10-13-23(14-11-19)17-7-12-24(18(25)4-2)15-20(17,21)22;1-2/h16-17H,3-15H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one?
ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one has a molecular weight of 386.57 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(9-ethyl-3-azaspiro[5.5]undecan-3-yl)-3,3-difluoropiperidin-1-yl]propan-1-one is sourced from PubChem (CID 176558123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).