2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane

C40H76F4N6 — CID 154671628

IUPAC2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane
SMILESCC.CCC(C)N1CC2(CCN(CC3CCN(CC(C)C)CC3(F)F)CC2)C1.CCN1CCC(CN2CCC3(CN(CC)C3)C(F)(F)C2)CC1
InChIInChI=1S/C21H39F2N3.C17H31F2N3.C2H6/c1-5-18(4)26-14-20(15-26)7-10-24(11-8-20)13-19-6-9-25(12-17(2)3)16-21(19,22)23;1-3-20-8-5-15(6-9-20)11-22-10-7-16(17(18,19)14-22)12-21(4-2)13-16;1-2/h17-19H,5-16H2,1-4H3;15H,3-14H2,1-2H3;1-2H3
InChIKeyQGJKEOKWIBEANG-UHFFFAOYSA-N
MW717.08 g/mol
LogP7.20
Rot. Bonds10

About 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane

2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane (PubChem CID 154671628) has the molecular formula C40H76F4N6 and a molecular weight of 717.08 g/mol. Its IUPAC name is 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane
PubChem CID154671628
Molecular FormulaC40H76F4N6
Molecular Weight717.08 g/mol
Exact Mass716.61
IUPAC Name2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane
SMILESCC.CCC(C)N1CC2(CCN(CC3CCN(CC(C)C)CC3(F)F)CC2)C1.CCN1CCC(CN2CCC3(CN(CC)C3)C(F)(F)C2)CC1
InChIInChI=1S/C21H39F2N3.C17H31F2N3.C2H6/c1-5-18(4)26-14-20(15-26)7-10-24(11-8-20)13-19-6-9-25(12-17(2)3)16-21(19,22)23;1-3-20-8-5-15(6-9-20)11-22-10-7-16(17(18,19)14-22)12-21(4-2)13-16;1-2/h17-19H,5-16H2,1-4H3;15H,3-14H2,1-2H3;1-2H3
InChIKeyQGJKEOKWIBEANG-UHFFFAOYSA-N
XLogP7.20
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.08
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane?
The IUPAC name of 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane (CID 154671628) is 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane.
What is the SMILES notation for 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane?
The canonical SMILES for 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane is CC.CCC(C)N1CC2(CCN(CC3CCN(CC(C)C)CC3(F)F)CC2)C1.CCN1CCC(CN2CCC3(CN(CC)C3)C(F)(F)C2)CC1.
What is the InChIKey of 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane?
The InChIKey is QGJKEOKWIBEANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39F2N3.C17H31F2N3.C2H6/c1-5-18(4)26-14-20(15-26)7-10-24(11-8-20)13-19-6-9-25(12-17(2)3)16-21(19,22)23;1-3-20-8-5-15(6-9-20)11-22-10-7-16(17(18,19)14-22)12-21(4-2)13-16;1-2/h17-19H,5-16H2,1-4H3;15H,3-14H2,1-2H3;1-2H3.
What are the key properties of 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane?
2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane has a molecular weight of 717.08 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-7-[[3,3-difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonane;ethane;2-ethyl-7-[(1-ethylpiperidin-4-yl)methyl]-5,5-difluoro-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 154671628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).