3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane

C20H37F2N3 — CID 176559201

IUPAC3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane
SMILESCC(C)CCN1CCC(N2CCC3(CCN(C)CC3)CC2)C(F)(F)C1
InChIInChI=1S/C20H37F2N3/c1-17(2)4-10-24-11-5-18(20(21,22)16-24)25-14-8-19(9-15-25)6-12-23(3)13-7-19/h17-18H,4-16H2,1-3H3
InChIKeyITJJJWRADJYDHU-UHFFFAOYSA-N
MW357.53 g/mol
LogP3.55
Rot. Bonds4

About 3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane

3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane (PubChem CID 176559201) has the molecular formula C20H37F2N3 and a molecular weight of 357.53 g/mol. Its IUPAC name is 3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane
PubChem CID176559201
Molecular FormulaC20H37F2N3
Molecular Weight357.53 g/mol
Exact Mass357.30
IUPAC Name3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane
SMILESCC(C)CCN1CCC(N2CCC3(CCN(C)CC3)CC2)C(F)(F)C1
InChIInChI=1S/C20H37F2N3/c1-17(2)4-10-24-11-5-18(20(21,22)16-24)25-14-8-19(9-15-25)6-12-23(3)13-7-19/h17-18H,4-16H2,1-3H3
InChIKeyITJJJWRADJYDHU-UHFFFAOYSA-N
XLogP3.55
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane (CID 176559201) is 3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane is CC(C)CCN1CCC(N2CCC3(CCN(C)CC3)CC2)C(F)(F)C1.
What is the InChIKey of 3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is ITJJJWRADJYDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F2N3/c1-17(2)4-10-24-11-5-18(20(21,22)16-24)25-14-8-19(9-15-25)6-12-23(3)13-7-19/h17-18H,4-16H2,1-3H3.
What are the key properties of 3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane?
3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane has a molecular weight of 357.53 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 176559201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).