1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

C26H32F5NO6S2 — CID 143785669

IUPAC1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(F)F.Cc1ccc(C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1S(C)(=O)=O
InChIInChI=1S/C24H28F3NO6S2.C2H4F2/c1-16-8-9-17(14-21(16)35(4,30)31)22(29)28-12-10-18(11-13-28)23(2,3)36(32,33)20-7-5-6-19(15-20)34-24(25,26)27;1-2(3)4/h5-9,14-15,18H,10-13H2,1-4H3;2H,1H3
InChIKeyXSYFNMIZUMFGNS-UHFFFAOYSA-N
MW613.67 g/mol
LogP5.67
Rot. Bonds6

About 1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone

1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (PubChem CID 143785669) has the molecular formula C26H32F5NO6S2 and a molecular weight of 613.67 g/mol. Its IUPAC name is 1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
PubChem CID143785669
Molecular FormulaC26H32F5NO6S2
Molecular Weight613.67 g/mol
Exact Mass613.16
IUPAC Name1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
SMILESCC(F)F.Cc1ccc(C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1S(C)(=O)=O
InChIInChI=1S/C24H28F3NO6S2.C2H4F2/c1-16-8-9-17(14-21(16)35(4,30)31)22(29)28-12-10-18(11-13-28)23(2,3)36(32,33)20-7-5-6-19(15-20)34-24(25,26)27;1-2(3)4/h5-9,14-15,18H,10-13H2,1-4H3;2H,1H3
InChIKeyXSYFNMIZUMFGNS-UHFFFAOYSA-N
XLogP5.67
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-fluorophenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447423
(4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 68524525
[2-(2,2-difluoroethyl)phenyl]-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 70262517
3-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
CID 67168848
[3-(difluoromethoxy)phenyl]-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 59447377
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
(4-methoxy-3-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 59447218
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
4-[4-[3-(trifluoromethoxy)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
CID 53235099
(3,3-difluoroazetidin-1-yl)-(4-methyl-3-methylsulfonylphenyl)methanone
CID 118473535
[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 67170785
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone (CID 143785669) is 1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is CC(F)F.Cc1ccc(C(=O)N2CCC(C(C)(C)S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1S(C)(=O)=O.
What is the InChIKey of 1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
The InChIKey is XSYFNMIZUMFGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO6S2.C2H4F2/c1-16-8-9-17(14-21(16)35(4,30)31)22(29)28-12-10-18(11-13-28)23(2,3)36(32,33)20-7-5-6-19(15-20)34-24(25,26)27;1-2(3)4/h5-9,14-15,18H,10-13H2,1-4H3;2H,1H3.
What are the key properties of 1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone?
1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone has a molecular weight of 613.67 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethane;(4-methyl-3-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 143785669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).