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

C23H35FN2O3S — CID 58111153

IUPAC4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCC(Oc1ccc(C2=CCN(S(C)(=O)=O)CC2)cc1)C1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C23H35FN2O3S/c1-18(19-9-13-25(14-10-19)17-23(2,3)24)29-22-7-5-20(6-8-22)21-11-15-26(16-12-21)30(4,27)28/h5-8,11,18-19H,9-10,12-17H2,1-4H3
InChIKeyNAHUMETWWZISKF-UHFFFAOYSA-N
MW438.61 g/mol
LogP3.96
Rot. Bonds7

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

4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 58111153) has the molecular formula C23H35FN2O3S and a molecular weight of 438.61 g/mol. Its IUPAC name is 4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
PubChem CID58111153
Molecular FormulaC23H35FN2O3S
Molecular Weight438.61 g/mol
Exact Mass438.24
IUPAC Name4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCC(Oc1ccc(C2=CCN(S(C)(=O)=O)CC2)cc1)C1CCN(CC(C)(C)F)CC1
InChIInChI=1S/C23H35FN2O3S/c1-18(19-9-13-25(14-10-19)17-23(2,3)24)29-22-7-5-20(6-8-22)21-11-15-26(16-12-21)30(4,27)28/h5-8,11,18-19H,9-10,12-17H2,1-4H3
InChIKeyNAHUMETWWZISKF-UHFFFAOYSA-N
XLogP3.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine (CID 58111153) is 4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine is CC(Oc1ccc(C2=CCN(S(C)(=O)=O)CC2)cc1)C1CCN(CC(C)(C)F)CC1.
What is the InChIKey of 4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is NAHUMETWWZISKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN2O3S/c1-18(19-9-13-25(14-10-19)17-23(2,3)24)29-22-7-5-20(6-8-22)21-11-15-26(16-12-21)30(4,27)28/h5-8,11,18-19H,9-10,12-17H2,1-4H3.
What are the key properties of 4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 438.61 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]ethoxy]phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 58111153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).