(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone

C22H32F2N2O5S2 — CID 162365278

IUPAC(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCCC(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C22H32F2N2O5S2/c1-3-18(4-2)32(28,29)19-7-9-20(10-8-19)33(30,31)26-13-5-6-17(16-26)21(27)25-14-11-22(23,24)12-15-25/h7-10,17-18H,3-6,11-16H2,1-2H3/t17-/m1/s1
InChIKeyBEDKMQYEMNIYHK-QGZVFWFLSA-N
MW506.64 g/mol
LogP3.31
Rot. Bonds7

About (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone

(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 162365278) has the molecular formula C22H32F2N2O5S2 and a molecular weight of 506.64 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID162365278
Molecular FormulaC22H32F2N2O5S2
Molecular Weight506.64 g/mol
Exact Mass506.17
IUPAC Name(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCCC(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1
InChIInChI=1S/C22H32F2N2O5S2/c1-3-18(4-2)32(28,29)19-7-9-20(10-8-19)33(30,31)26-13-5-6-17(16-26)21(27)25-14-11-22(23,24)12-15-25/h7-10,17-18H,3-6,11-16H2,1-2H3/t17-/m1/s1
InChIKeyBEDKMQYEMNIYHK-QGZVFWFLSA-N
XLogP3.31
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.31
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-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone (CID 162365278) is (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone is CCC(CC)S(=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-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is BEDKMQYEMNIYHK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32F2N2O5S2/c1-3-18(4-2)32(28,29)19-7-9-20(10-8-19)33(30,31)26-13-5-6-17(16-26)21(27)25-14-11-22(23,24)12-15-25/h7-10,17-18H,3-6,11-16H2,1-2H3/t17-/m1/s1.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[(3R)-1-(4-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 506.64 g/mol, XLogP of 3.31, 7 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-pentan-3-ylsulfonylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 162365278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).