2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine

C21H28F2N2O3 — CID 134581752

IUPAC2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine
SMILESCOC1CC(OC2CCN(c3ccnc(C#CC(F)(F)OC(C)C)c3)CC2)C1
InChIInChI=1S/C21H28F2N2O3/c1-15(2)28-21(22,23)8-4-16-12-17(5-9-24-16)25-10-6-18(7-11-25)27-20-13-19(14-20)26-3/h5,9,12,15,18-20H,6-7,10-11,13-14H2,1-3H3
InChIKeyQNSYJFDCIXNTSJ-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.61
Rot. Bonds6

About 2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine

2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine (PubChem CID 134581752) has the molecular formula C21H28F2N2O3 and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine
PubChem CID134581752
Molecular FormulaC21H28F2N2O3
Molecular Weight394.46 g/mol
Exact Mass394.21
IUPAC Name2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine
SMILESCOC1CC(OC2CCN(c3ccnc(C#CC(F)(F)OC(C)C)c3)CC2)C1
InChIInChI=1S/C21H28F2N2O3/c1-15(2)28-21(22,23)8-4-16-12-17(5-9-24-16)25-10-6-18(7-11-25)27-20-13-19(14-20)26-3/h5,9,12,15,18-20H,6-7,10-11,13-14H2,1-3H3
InChIKeyQNSYJFDCIXNTSJ-UHFFFAOYSA-N
XLogP3.61
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
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 2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine?
The IUPAC name of 2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine (CID 134581752) is 2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine.
What is the SMILES notation for 2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine?
The canonical SMILES for 2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine is COC1CC(OC2CCN(c3ccnc(C#CC(F)(F)OC(C)C)c3)CC2)C1.
What is the InChIKey of 2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine?
The InChIKey is QNSYJFDCIXNTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N2O3/c1-15(2)28-21(22,23)8-4-16-12-17(5-9-24-16)25-10-6-18(7-11-25)27-20-13-19(14-20)26-3/h5,9,12,15,18-20H,6-7,10-11,13-14H2,1-3H3.
What are the key properties of 2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine?
2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine has a molecular weight of 394.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoro-3-propan-2-yloxyprop-1-ynyl)-4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]pyridine is sourced from PubChem (CID 134581752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).