[(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate

C26H25F2NO4S — CID 138980637

IUPAC[(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC(c2ccc(F)cc2)(c2ccc(F)cc2)C1
InChIInChI=1S/C26H25F2NO4S/c1-18-3-13-25(14-4-18)34(31,32)29-16-24(33-19(2)30)15-26(17-29,20-5-9-22(27)10-6-20)21-7-11-23(28)12-8-21/h3-14,24H,15-17H2,1-2H3/t24-/m1/s1
InChIKeyASEPIDWVDYURRI-XMMPIXPASA-N
MW485.55 g/mol
LogP4.59
Rot. Bonds5

About [(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate

[(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate (PubChem CID 138980637) has the molecular formula C26H25F2NO4S and a molecular weight of 485.55 g/mol. Its IUPAC name is [(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
PubChem CID138980637
Molecular FormulaC26H25F2NO4S
Molecular Weight485.55 g/mol
Exact Mass485.15
IUPAC Name[(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC(c2ccc(F)cc2)(c2ccc(F)cc2)C1
InChIInChI=1S/C26H25F2NO4S/c1-18-3-13-25(14-4-18)34(31,32)29-16-24(33-19(2)30)15-26(17-29,20-5-9-22(27)10-6-20)21-7-11-23(28)12-8-21/h3-14,24H,15-17H2,1-2H3/t24-/m1/s1
InChIKeyASEPIDWVDYURRI-XMMPIXPASA-N
XLogP4.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9936936
5,5-Diphenyl-1-tosylpiperidin-3-yl 2,2,2-trifluoroacetate
CID 132276660
[(3R,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpiperidin-3-yl] trifluoromethanesulfinate
CID 135033347
[2-(4-Methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] trifluoromethanesulfinate
CID 135033349
(5R)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-5-(trifluoromethoxy)piperidine
CID 138971571
(5R)-3,3-bis(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
CID 138971572
[(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate
CID 138971573
(5S)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-5-(trifluoromethoxy)piperidine
CID 168334422
5,5-Diphenyl-1-tosylpiperidin-3-ol
CID 101497875
[5,5-Dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
CID 102167201
[(4R)-2-(4-methylphenyl)sulfonyl-2-azaspiro[5.5]undecan-4-yl] acetate
CID 122219523
5,5-Diphenyl-1-tosylpiperidin-3-yl pivalate
CID 132276615

Frequently Asked Questions

What is the IUPAC name of [(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
The IUPAC name of [(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate (CID 138980637) is [(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate.
What is the SMILES notation for [(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
The canonical SMILES for [(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate is CC(=O)O[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC(c2ccc(F)cc2)(c2ccc(F)cc2)C1.
What is the InChIKey of [(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
The InChIKey is ASEPIDWVDYURRI-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25F2NO4S/c1-18-3-13-25(14-4-18)34(31,32)29-16-24(33-19(2)30)15-26(17-29,20-5-9-22(27)10-6-20)21-7-11-23(28)12-8-21/h3-14,24H,15-17H2,1-2H3/t24-/m1/s1.
What are the key properties of [(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
[(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate has a molecular weight of 485.55 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate is sourced from PubChem (CID 138980637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).