1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane

C19H37F2N3O — CID 176558284

IUPAC1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane
SMILESCC.CCC(=O)N1CCN(C2CCN(CCC(C)C)CC2(F)F)CC1
InChIInChI=1S/C17H31F2N3O.C2H6/c1-4-16(23)22-11-9-21(10-12-22)15-6-8-20(7-5-14(2)3)13-17(15,18)19;1-2/h14-15H,4-13H2,1-3H3;1-2H3
InChIKeyFEWUXQIYYXNULU-UHFFFAOYSA-N
MW361.52 g/mol
LogP3.32
Rot. Bonds5

About 1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane

1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane (PubChem CID 176558284) has the molecular formula C19H37F2N3O and a molecular weight of 361.52 g/mol. Its IUPAC name is 1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane.

Molecular Properties

Compound Name1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane
PubChem CID176558284
Molecular FormulaC19H37F2N3O
Molecular Weight361.52 g/mol
Exact Mass361.29
IUPAC Name1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane
SMILESCC.CCC(=O)N1CCN(C2CCN(CCC(C)C)CC2(F)F)CC1
InChIInChI=1S/C17H31F2N3O.C2H6/c1-4-16(23)22-11-9-21(10-12-22)15-6-8-20(7-5-14(2)3)13-17(15,18)19;1-2/h14-15H,4-13H2,1-3H3;1-2H3
InChIKeyFEWUXQIYYXNULU-UHFFFAOYSA-N
XLogP3.32
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane?
The IUPAC name of 1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane (CID 176558284) is 1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane.
What is the SMILES notation for 1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane?
The canonical SMILES for 1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane is CC.CCC(=O)N1CCN(C2CCN(CCC(C)C)CC2(F)F)CC1.
What is the InChIKey of 1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane?
The InChIKey is FEWUXQIYYXNULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F2N3O.C2H6/c1-4-16(23)22-11-9-21(10-12-22)15-6-8-20(7-5-14(2)3)13-17(15,18)19;1-2/h14-15H,4-13H2,1-3H3;1-2H3.
What are the key properties of 1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane?
1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane has a molecular weight of 361.52 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3-difluoro-1-(3-methylbutyl)piperidin-4-yl]piperazin-1-yl]propan-1-one;ethane is sourced from PubChem (CID 176558284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).