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

C26H32F2N2O2S — CID 70007210

IUPAC1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(Cc2ccc(CN3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)C1
InChIInChI=1S/C26H32F2N2O2S/c1-26(2)9-4-10-29(18-26)14-19-5-7-20(8-6-19)15-30-16-22(17-30)25(33(3,31)32)21-11-23(27)13-24(28)12-21/h5-8,11-13H,4,9-10,14-18H2,1-3H3
InChIKeyIODRUKGRAOMLDP-UHFFFAOYSA-N
MW474.62 g/mol
LogP4.86
Rot. Bonds6

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

1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine (PubChem CID 70007210) 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]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine
PubChem CID70007210
Molecular FormulaC26H32F2N2O2S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(Cc2ccc(CN3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)C1
InChIInChI=1S/C26H32F2N2O2S/c1-26(2)9-4-10-29(18-26)14-19-5-7-20(8-6-19)15-30-16-22(17-30)25(33(3,31)32)21-11-23(27)13-24(28)12-21/h5-8,11-13H,4,9-10,14-18H2,1-3H3
InChIKeyIODRUKGRAOMLDP-UHFFFAOYSA-N
XLogP4.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine with MolForge

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Related Compounds

8-[(4-fluorophenyl)methyl]-1-methylsulfonyl-1,8-diazaspiro[5.5]undecane
CID 131660791
4-[[4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]piperazin-2-one
CID 10120738
1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
CID 68585854
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129483740
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
(5R)-9-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[4.5]decane
CID 95717588
2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecane
CID 91111605
1-[(4-fluorophenyl)methyl]-3-methylpyrrolidin-3-ol
CID 103728801
4-[[(1R)-1-(2-chlorophenyl)-4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]methyl]morpholine
CID 86609338
2-[4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]-N-ethylethanamine
CID 105347818
2-[4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]propan-1-amine
CID 105347823
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 107393386

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine?
The IUPAC name of 1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine (CID 70007210) is 1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine.
What is the SMILES notation for 1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine?
The canonical SMILES for 1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine is CC1(C)CCCN(Cc2ccc(CN3CC(=C(c4cc(F)cc(F)c4)S(C)(=O)=O)C3)cc2)C1.
What is the InChIKey of 1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine?
The InChIKey is IODRUKGRAOMLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O2S/c1-26(2)9-4-10-29(18-26)14-19-5-7-20(8-6-19)15-30-16-22(17-30)25(33(3,31)32)21-11-23(27)13-24(28)12-21/h5-8,11-13H,4,9-10,14-18H2,1-3H3.
What are the key properties of 1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine?
1-[[4-[[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine has a molecular weight of 474.62 g/mol, XLogP of 4.86, 6 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]azetidin-1-yl]methyl]phenyl]methyl]-3,3-dimethylpiperidine is sourced from PubChem (CID 70007210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).