1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine

C26H32F2N2O2S — CID 70007209

IUPAC1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine
SMILESCN1CC(=C(c2cc(F)cc(F)c2)S(C)(=O)=O)C1c1ccc(CN2CCCC(C)(C)C2)cc1
InChIInChI=1S/C26H32F2N2O2S/c1-26(2)10-5-11-30(17-26)15-18-6-8-19(9-7-18)24-23(16-29(24)3)25(33(4,31)32)20-12-21(27)14-22(28)13-20/h6-9,12-14,24H,5,10-11,15-17H2,1-4H3
InChIKeyRDKACOJYTKOIRS-UHFFFAOYSA-N
MW474.62 g/mol
LogP5.03
Rot. Bonds5

About 1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine

1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine (PubChem CID 70007209) has the molecular formula C26H32F2N2O2S and a molecular weight of 474.62 g/mol. Its IUPAC name is 1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine
PubChem CID70007209
Molecular FormulaC26H32F2N2O2S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine
SMILESCN1CC(=C(c2cc(F)cc(F)c2)S(C)(=O)=O)C1c1ccc(CN2CCCC(C)(C)C2)cc1
InChIInChI=1S/C26H32F2N2O2S/c1-26(2)10-5-11-30(17-26)15-18-6-8-19(9-7-18)24-23(16-29(24)3)25(33(4,31)32)20-12-21(27)14-22(28)13-20/h6-9,12-14,24H,5,10-11,15-17H2,1-4H3
InChIKeyRDKACOJYTKOIRS-UHFFFAOYSA-N
XLogP5.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine?
The IUPAC name of 1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine (CID 70007209) is 1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine.
What is the SMILES notation for 1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine?
The canonical SMILES for 1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine is CN1CC(=C(c2cc(F)cc(F)c2)S(C)(=O)=O)C1c1ccc(CN2CCCC(C)(C)C2)cc1.
What is the InChIKey of 1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine?
The InChIKey is RDKACOJYTKOIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O2S/c1-26(2)10-5-11-30(17-26)15-18-6-8-19(9-7-18)24-23(16-29(24)3)25(33(4,31)32)20-12-21(27)14-22(28)13-20/h6-9,12-14,24H,5,10-11,15-17H2,1-4H3.
What are the key properties of 1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine?
1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine has a molecular weight of 474.62 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]-1-methylazetidin-2-yl]phenyl]methyl]-3,3-dimethylpiperidine is sourced from PubChem (CID 70007209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).