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

C17H20F2N2O3 — CID 153330254

IUPAC3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol
SMILESOC1CC(OC2CCN(c3ccnc(C#CC(O)(F)F)c3)CC2)C1
InChIInChI=1S/C17H20F2N2O3/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/h2,6,9,14-16,22-23H,3-4,7-8,10-11H2
InChIKeyMSXVROWUXZPAAM-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.53
Rot. Bonds3

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

3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol (PubChem CID 153330254) has the molecular formula C17H20F2N2O3 and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol.

Molecular Properties

Compound Name3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol
PubChem CID153330254
Molecular FormulaC17H20F2N2O3
Molecular Weight338.35 g/mol
Exact Mass338.14
IUPAC Name3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol
SMILESOC1CC(OC2CCN(c3ccnc(C#CC(O)(F)F)c3)CC2)C1
InChIInChI=1S/C17H20F2N2O3/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/h2,6,9,14-16,22-23H,3-4,7-8,10-11H2
InChIKeyMSXVROWUXZPAAM-UHFFFAOYSA-N
XLogP1.53
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.53
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?
The IUPAC name of 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol (CID 153330254) is 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol.
What is the SMILES notation for 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol?
The canonical SMILES for 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol is 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?
The InChIKey is MSXVROWUXZPAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O3/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/h2,6,9,14-16,22-23H,3-4,7-8,10-11H2.
What are the key properties of 3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol?
3-[1-[2-(3,3-difluoro-3-hydroxyprop-1-ynyl)-4-pyridinyl]piperidin-4-yl]oxycyclobutan-1-ol has a molecular weight of 338.35 g/mol, XLogP of 1.53, 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 is sourced from PubChem (CID 153330254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).