1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol

C21H25F2NO3S — CID 166441527

IUPAC1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(C)(O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H25F2NO3S/c1-16-8-10-19(11-9-16)28(26,27)24-14-12-18(13-15-24)21(22,23)20(2,25)17-6-4-3-5-7-17/h3-11,18,25H,12-15H2,1-2H3
InChIKeyLOHCALYVMFTWGE-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.94
Rot. Bonds5

About 1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol

1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol (PubChem CID 166441527) has the molecular formula C21H25F2NO3S and a molecular weight of 409.50 g/mol. Its IUPAC name is 1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol
PubChem CID166441527
Molecular FormulaC21H25F2NO3S
Molecular Weight409.50 g/mol
Exact Mass409.15
IUPAC Name1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol
SMILESCc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(C)(O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H25F2NO3S/c1-16-8-10-19(11-9-16)28(26,27)24-14-12-18(13-15-24)21(22,23)20(2,25)17-6-4-3-5-7-17/h3-11,18,25H,12-15H2,1-2H3
InChIKeyLOHCALYVMFTWGE-UHFFFAOYSA-N
XLogP3.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol?
The IUPAC name of 1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol (CID 166441527) is 1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol.
What is the SMILES notation for 1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol?
The canonical SMILES for 1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol is Cc1ccc(S(=O)(=O)N2CCC(C(F)(F)C(C)(O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol?
The InChIKey is LOHCALYVMFTWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO3S/c1-16-8-10-19(11-9-16)28(26,27)24-14-12-18(13-15-24)21(22,23)20(2,25)17-6-4-3-5-7-17/h3-11,18,25H,12-15H2,1-2H3.
What are the key properties of 1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol?
1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol has a molecular weight of 409.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-phenylpropan-2-ol is sourced from PubChem (CID 166441527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).