(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone

C21H30F2N2O5S2 — CID 162365509

IUPAC(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone
SMILESCC(C)CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C21H30F2N2O5S2/c1-16(2)15-31(27,28)18-5-7-19(8-6-18)32(29,30)25-11-3-4-17(14-25)20(26)24-12-9-21(22,23)10-13-24/h5-8,16-17H,3-4,9-15H2,1-2H3/t17-/m1/s1
InChIKeyHEWNJNNEBINGQX-QGZVFWFLSA-N
MW492.61 g/mol
LogP2.77
Rot. Bonds6

About (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone

(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone (PubChem CID 162365509) has the molecular formula C21H30F2N2O5S2 and a molecular weight of 492.61 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone
PubChem CID162365509
Molecular FormulaC21H30F2N2O5S2
Molecular Weight492.61 g/mol
Exact Mass492.16
IUPAC Name(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone
SMILESCC(C)CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C21H30F2N2O5S2/c1-16(2)15-31(27,28)18-5-7-19(8-6-18)32(29,30)25-11-3-4-17(14-25)20(26)24-12-9-21(22,23)10-13-24/h5-8,16-17H,3-4,9-15H2,1-2H3/t17-/m1/s1
InChIKeyHEWNJNNEBINGQX-QGZVFWFLSA-N
XLogP2.77
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone (CID 162365509) is (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone is CC(C)CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The InChIKey is HEWNJNNEBINGQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30F2N2O5S2/c1-16(2)15-31(27,28)18-5-7-19(8-6-18)32(29,30)25-11-3-4-17(14-25)20(26)24-12-9-21(22,23)10-13-24/h5-8,16-17H,3-4,9-15H2,1-2H3/t17-/m1/s1.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone has a molecular weight of 492.61 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(2-methylpropylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 162365509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).