4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine

C22H33FN2O3S — CID 66865327

IUPAC4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCC(C)(F)CC(Oc1ccc(C2=CCN(S(C)(=O)=O)CC2)cc1)C1CCNCC1
InChIInChI=1S/C22H33FN2O3S/c1-22(2,23)16-21(19-8-12-24-13-9-19)28-20-6-4-17(5-7-20)18-10-14-25(15-11-18)29(3,26)27/h4-7,10,19,21,24H,8-9,11-16H2,1-3H3
InChIKeyXFDUOHAXGRJFQF-UHFFFAOYSA-N
MW424.58 g/mol
LogP3.62
Rot. Bonds7

About 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine

4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 66865327) has the molecular formula C22H33FN2O3S and a molecular weight of 424.58 g/mol. Its IUPAC name is 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
PubChem CID66865327
Molecular FormulaC22H33FN2O3S
Molecular Weight424.58 g/mol
Exact Mass424.22
IUPAC Name4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine
SMILESCC(C)(F)CC(Oc1ccc(C2=CCN(S(C)(=O)=O)CC2)cc1)C1CCNCC1
InChIInChI=1S/C22H33FN2O3S/c1-22(2,23)16-21(19-8-12-24-13-9-19)28-20-6-4-17(5-7-20)18-10-14-25(15-11-18)29(3,26)27/h4-7,10,19,21,24H,8-9,11-16H2,1-3H3
InChIKeyXFDUOHAXGRJFQF-UHFFFAOYSA-N
XLogP3.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine (CID 66865327) is 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine is CC(C)(F)CC(Oc1ccc(C2=CCN(S(C)(=O)=O)CC2)cc1)C1CCNCC1.
What is the InChIKey of 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is XFDUOHAXGRJFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O3S/c1-22(2,23)16-21(19-8-12-24-13-9-19)28-20-6-4-17(5-7-20)18-10-14-25(15-11-18)29(3,26)27/h4-7,10,19,21,24H,8-9,11-16H2,1-3H3.
What are the key properties of 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine?
4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 424.58 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluoro-3-methyl-1-piperidin-4-ylbutoxy)phenyl]-1-methylsulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 66865327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).