(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone

C20H26F2N2O6S2 — CID 162365406

IUPAC(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)C3COC3)cc2)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C20H26F2N2O6S2/c21-20(22)7-10-23(11-8-20)19(25)15-2-1-9-24(12-15)32(28,29)17-5-3-16(4-6-17)31(26,27)18-13-30-14-18/h3-6,15,18H,1-2,7-14H2/t15-/m1/s1
InChIKeyOPVOICBMFAFYPG-OAHLLOKOSA-N
MW492.57 g/mol
LogP1.52
Rot. Bonds5

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

(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone (PubChem CID 162365406) has the molecular formula C20H26F2N2O6S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone
PubChem CID162365406
Molecular FormulaC20H26F2N2O6S2
Molecular Weight492.57 g/mol
Exact Mass492.12
IUPAC Name(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone
SMILESO=C([C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)C3COC3)cc2)C1)N1CCC(F)(F)CC1
InChIInChI=1S/C20H26F2N2O6S2/c21-20(22)7-10-23(11-8-20)19(25)15-2-1-9-24(12-15)32(28,29)17-5-3-16(4-6-17)31(26,27)18-13-30-14-18/h3-6,15,18H,1-2,7-14H2/t15-/m1/s1
InChIKeyOPVOICBMFAFYPG-OAHLLOKOSA-N
XLogP1.52
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone (CID 162365406) is (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone is O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)C3COC3)cc2)C1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The InChIKey is OPVOICBMFAFYPG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26F2N2O6S2/c21-20(22)7-10-23(11-8-20)19(25)15-2-1-9-24(12-15)32(28,29)17-5-3-16(4-6-17)31(26,27)18-13-30-14-18/h3-6,15,18H,1-2,7-14H2/t15-/m1/s1.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone has a molecular weight of 492.57 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-(oxetan-3-ylsulfonyl)phenyl]sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 162365406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).