3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one

C23H45F2N3O — CID 176558249

IUPAC3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one
SMILESCC.CCC(=O)N1CCC(C2CCNCC2)CC1.CCCN1CCCC(F)(F)C1
InChIInChI=1S/C13H24N2O.C8H15F2N.C2H6/c1-2-13(16)15-9-5-12(6-10-15)11-3-7-14-8-4-11;1-2-5-11-6-3-4-8(9,10)7-11;1-2/h11-12,14H,2-10H2,1H3;2-7H2,1H3;1-2H3
InChIKeyJJPXWRRMDWNRRY-UHFFFAOYSA-N
MW417.63 g/mol
LogP4.79
Rot. Bonds4

About 3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one

3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one (PubChem CID 176558249) has the molecular formula C23H45F2N3O and a molecular weight of 417.63 g/mol. Its IUPAC name is 3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one
PubChem CID176558249
Molecular FormulaC23H45F2N3O
Molecular Weight417.63 g/mol
Exact Mass417.35
IUPAC Name3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one
SMILESCC.CCC(=O)N1CCC(C2CCNCC2)CC1.CCCN1CCCC(F)(F)C1
InChIInChI=1S/C13H24N2O.C8H15F2N.C2H6/c1-2-13(16)15-9-5-12(6-10-15)11-3-7-14-8-4-11;1-2-5-11-6-3-4-8(9,10)7-11;1-2/h11-12,14H,2-10H2,1H3;2-7H2,1H3;1-2H3
InChIKeyJJPXWRRMDWNRRY-UHFFFAOYSA-N
XLogP4.79
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one (CID 176558249) is 3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one is CC.CCC(=O)N1CCC(C2CCNCC2)CC1.CCCN1CCCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one?
The InChIKey is JJPXWRRMDWNRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.C8H15F2N.C2H6/c1-2-13(16)15-9-5-12(6-10-15)11-3-7-14-8-4-11;1-2-5-11-6-3-4-8(9,10)7-11;1-2/h11-12,14H,2-10H2,1H3;2-7H2,1H3;1-2H3.
What are the key properties of 3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one?
3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one has a molecular weight of 417.63 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-propylpiperidine;ethane;1-(4-piperidin-4-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 176558249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).