2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol

C28H39FN2O4S — CID 146228930

IUPAC2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(S(=O)(=O)N4CCC[C@@H]4CCO)cc3)cc2)CC1
InChIInChI=1S/C28H39FN2O4S/c1-28(2,29)21-30-17-13-22(14-18-30)20-35-26-9-5-23(6-10-26)24-7-11-27(12-8-24)36(33,34)31-16-3-4-25(31)15-19-32/h5-12,22,25,32H,3-4,13-21H2,1-2H3/t25-/m1/s1
InChIKeyBXRPYFJQZGCNNO-RUZDIDTESA-N
MW518.70 g/mol
LogP4.73
Rot. Bonds10

About 2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol

2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol (PubChem CID 146228930) has the molecular formula C28H39FN2O4S and a molecular weight of 518.70 g/mol. Its IUPAC name is 2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol
PubChem CID146228930
Molecular FormulaC28H39FN2O4S
Molecular Weight518.70 g/mol
Exact Mass518.26
IUPAC Name2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol
SMILESCC(C)(F)CN1CCC(COc2ccc(-c3ccc(S(=O)(=O)N4CCC[C@@H]4CCO)cc3)cc2)CC1
InChIInChI=1S/C28H39FN2O4S/c1-28(2,29)21-30-17-13-22(14-18-30)20-35-26-9-5-23(6-10-26)24-7-11-27(12-8-24)36(33,34)31-16-3-4-25(31)15-19-32/h5-12,22,25,32H,3-4,13-21H2,1-2H3/t25-/m1/s1
InChIKeyBXRPYFJQZGCNNO-RUZDIDTESA-N
XLogP4.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 72700347
5-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-2-methylsulfonylpyridine
CID 72699940
1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 123418930
methyl (2S)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxylate
CID 118147856
(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-N-methylpyrrolidine-2-carboxamide
CID 118147872
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanol
CID 146229131
N-butyl-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-(2-hydroxyethyl)benzamide
CID 72700685
[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-[2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methanone
CID 123473822
1,1,1-trifluoro-2-[4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenyl]propan-2-ol
CID 11501806
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
2-amino-1-[1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]piperidin-2-yl]ethanone
CID 123235337
2-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylic acid
CID 141382276

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol?
The IUPAC name of 2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol (CID 146228930) is 2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol?
The canonical SMILES for 2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol is CC(C)(F)CN1CCC(COc2ccc(-c3ccc(S(=O)(=O)N4CCC[C@@H]4CCO)cc3)cc2)CC1.
What is the InChIKey of 2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol?
The InChIKey is BXRPYFJQZGCNNO-RUZDIDTESA-N. The full InChI is InChI=1S/C28H39FN2O4S/c1-28(2,29)21-30-17-13-22(14-18-30)20-35-26-9-5-23(6-10-26)24-7-11-27(12-8-24)36(33,34)31-16-3-4-25(31)15-19-32/h5-12,22,25,32H,3-4,13-21H2,1-2H3/t25-/m1/s1.
What are the key properties of 2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol?
2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol has a molecular weight of 518.70 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]sulfonylpyrrolidin-2-yl]ethanol is sourced from PubChem (CID 146228930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).