1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine

C22H40F4N2 — CID 162617358

IUPAC1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(C(C)CCC(C)C2CCN(C(C)C)CC2(F)F)C(F)(F)C1
InChIInChI=1S/C22H40F4N2/c1-15(2)19-9-12-28(22(25,26)13-19)18(6)8-7-17(5)20-10-11-27(16(3)4)14-21(20,23)24/h15-20H,7-14H2,1-6H3
InChIKeyHRMBZUZPVNXGHG-UHFFFAOYSA-N
MW408.57 g/mol
LogP6.12
Rot. Bonds7

About 1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine

1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine (PubChem CID 162617358) has the molecular formula C22H40F4N2 and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine
PubChem CID162617358
Molecular FormulaC22H40F4N2
Molecular Weight408.57 g/mol
Exact Mass408.31
IUPAC Name1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(C(C)CCC(C)C2CCN(C(C)C)CC2(F)F)C(F)(F)C1
InChIInChI=1S/C22H40F4N2/c1-15(2)19-9-12-28(22(25,26)13-19)18(6)8-7-17(5)20-10-11-27(16(3)4)14-21(20,23)24/h15-20H,7-14H2,1-6H3
InChIKeyHRMBZUZPVNXGHG-UHFFFAOYSA-N
XLogP6.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine?
The IUPAC name of 1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine (CID 162617358) is 1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine?
The canonical SMILES for 1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine is CC(C)C1CCN(C(C)CCC(C)C2CCN(C(C)C)CC2(F)F)C(F)(F)C1.
What is the InChIKey of 1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine?
The InChIKey is HRMBZUZPVNXGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F4N2/c1-15(2)19-9-12-28(22(25,26)13-19)18(6)8-7-17(5)20-10-11-27(16(3)4)14-21(20,23)24/h15-20H,7-14H2,1-6H3.
What are the key properties of 1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine?
1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine has a molecular weight of 408.57 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,3-difluoro-1-propan-2-ylpiperidin-4-yl)hexan-2-yl]-2,2-difluoro-4-propan-2-ylpiperidine is sourced from PubChem (CID 162617358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).