4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine

C22H32F2N2O3S — CID 58111156

IUPAC4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCC(C)(F)CN1CCC(COc2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2F)CC1
InChIInChI=1S/C22H32F2N2O3S/c1-22(2,24)16-25-10-6-17(7-11-25)15-29-21-5-4-19(14-20(21)23)18-8-12-26(13-9-18)30(3,27)28/h4-5,8,14,17H,6-7,9-13,15-16H2,1-3H3
InChIKeyUICIBUVOVYGMRF-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.71
Rot. Bonds7

About 4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine

4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 58111156) has the molecular formula C22H32F2N2O3S and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
PubChem CID58111156
Molecular FormulaC22H32F2N2O3S
Molecular Weight442.57 g/mol
Exact Mass442.21
IUPAC Name4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCC(C)(F)CN1CCC(COc2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2F)CC1
InChIInChI=1S/C22H32F2N2O3S/c1-22(2,24)16-25-10-6-17(7-11-25)15-29-21-5-4-19(14-20(21)23)18-8-12-26(13-9-18)30(3,27)28/h4-5,8,14,17H,6-7,9-13,15-16H2,1-3H3
InChIKeyUICIBUVOVYGMRF-UHFFFAOYSA-N
XLogP3.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine (CID 58111156) is 4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine is CC(C)(F)CN1CCC(COc2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2F)CC1.
What is the InChIKey of 4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is UICIBUVOVYGMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N2O3S/c1-22(2,24)16-25-10-6-17(7-11-25)15-29-21-5-4-19(14-20(21)23)18-8-12-26(13-9-18)30(3,27)28/h4-5,8,14,17H,6-7,9-13,15-16H2,1-3H3.
What are the key properties of 4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 442.57 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 58111156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).