2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone

C18H32F2N2O2 — CID 172511233

IUPAC2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(C)OCC1CCN(C(=O)CN2CCC(C(C)C)C(F)(F)C2)C1
InChIInChI=1S/C18H32F2N2O2/c1-13(2)16-6-7-21(12-18(16,19)20)10-17(23)22-8-5-15(9-22)11-24-14(3)4/h13-16H,5-12H2,1-4H3
InChIKeyFQHNCBMTXZILGN-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.87
Rot. Bonds6

About 2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone

2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 172511233) has the molecular formula C18H32F2N2O2 and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID172511233
Molecular FormulaC18H32F2N2O2
Molecular Weight346.46 g/mol
Exact Mass346.24
IUPAC Name2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(C)OCC1CCN(C(=O)CN2CCC(C(C)C)C(F)(F)C2)C1
InChIInChI=1S/C18H32F2N2O2/c1-13(2)16-6-7-21(12-18(16,19)20)10-17(23)22-8-5-15(9-22)11-24-14(3)4/h13-16H,5-12H2,1-4H3
InChIKeyFQHNCBMTXZILGN-UHFFFAOYSA-N
XLogP2.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone (CID 172511233) is 2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone is CC(C)OCC1CCN(C(=O)CN2CCC(C(C)C)C(F)(F)C2)C1.
What is the InChIKey of 2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is FQHNCBMTXZILGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F2N2O2/c1-13(2)16-6-7-21(12-18(16,19)20)10-17(23)22-8-5-15(9-22)11-24-14(3)4/h13-16H,5-12H2,1-4H3.
What are the key properties of 2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone?
2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 346.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-4-propan-2-ylpiperidin-1-yl)-1-[3-(propan-2-yloxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 172511233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).