3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane

C21H32F2N2O3 — CID 153330253

IUPAC3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane
SMILESCC.CC.OC1CC(OC2CCN(c3ccnc(C#CC(O)(F)F)c3)CC2)C1
InChIInChI=1S/C17H20F2N2O3.2C2H6/c18-17(19,23)5-1-12-9-13(2-6-20-12)21-7-3-15(4-8-21)24-16-10-14(22)11-16;2*1-2/h2,6,9,14-16,22-23H,3-4,7-8,10-11H2;2*1-2H3
InChIKeyYXYYMMFBEJTUPS-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.58
Rot. Bonds3

About 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane

3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane (PubChem CID 153330253) has the molecular formula C21H32F2N2O3 and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane.

Molecular Properties

Compound Name3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane
PubChem CID153330253
Molecular FormulaC21H32F2N2O3
Molecular Weight398.49 g/mol
Exact Mass398.24
IUPAC Name3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane
SMILESCC.CC.OC1CC(OC2CCN(c3ccnc(C#CC(O)(F)F)c3)CC2)C1
InChIInChI=1S/C17H20F2N2O3.2C2H6/c18-17(19,23)5-1-12-9-13(2-6-20-12)21-7-3-15(4-8-21)24-16-10-14(22)11-16;2*1-2/h2,6,9,14-16,22-23H,3-4,7-8,10-11H2;2*1-2H3
InChIKeyYXYYMMFBEJTUPS-UHFFFAOYSA-N
XLogP3.58
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane?
The IUPAC name of 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane (CID 153330253) is 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane.
What is the SMILES notation for 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane?
The canonical SMILES for 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane is CC.CC.OC1CC(OC2CCN(c3ccnc(C#CC(O)(F)F)c3)CC2)C1.
What is the InChIKey of 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane?
The InChIKey is YXYYMMFBEJTUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O3.2C2H6/c18-17(19,23)5-1-12-9-13(2-6-20-12)21-7-3-15(4-8-21)24-16-10-14(22)11-16;2*1-2/h2,6,9,14-16,22-23H,3-4,7-8,10-11H2;2*1-2H3.
What are the key properties of 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane?
3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane has a molecular weight of 398.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol;ethane is sourced from PubChem (CID 153330253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).