(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride

C16H21ClF2N2O4S — CID 66800457

IUPAC(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride
SMILESCS(=O)(=O)c1cc(F)c(O[C@H]2CCN(C3CCNCC3)C2=O)c(F)c1.Cl
InChIInChI=1S/C16H20F2N2O4S.ClH/c1-25(22,23)11-8-12(17)15(13(18)9-11)24-14-4-7-20(16(14)21)10-2-5-19-6-3-10;/h8-10,14,19H,2-7H2,1H3;1H/t14-;/m0./s1
InChIKeyYAIFGJMFCXXTGQ-UQKRIMTDSA-N
MW410.87 g/mol
LogP1.52
Rot. Bonds4

About (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride

(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride (PubChem CID 66800457) has the molecular formula C16H21ClF2N2O4S and a molecular weight of 410.87 g/mol. Its IUPAC name is (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride
PubChem CID66800457
Molecular FormulaC16H21ClF2N2O4S
Molecular Weight410.87 g/mol
Exact Mass410.09
IUPAC Name(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride
SMILESCS(=O)(=O)c1cc(F)c(O[C@H]2CCN(C3CCNCC3)C2=O)c(F)c1.Cl
InChIInChI=1S/C16H20F2N2O4S.ClH/c1-25(22,23)11-8-12(17)15(13(18)9-11)24-14-4-7-20(16(14)21)10-2-5-19-6-3-10;/h8-10,14,19H,2-7H2,1H3;1H/t14-;/m0./s1
InChIKeyYAIFGJMFCXXTGQ-UQKRIMTDSA-N
XLogP1.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-(2,5-difluoro-4-(methylsulfonyl)phenoxy)-1-(piperidin-4-yl)pyrrolidin-2-one
CID 66800218
1-[(3R)-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one
CID 66800219
Tert-butyl 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66800332
(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one
CID 66800363
1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one
CID 66800364
(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one
CID 66800458
4-[3-(2-Fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 66800539
Tert-butyl 4-(3-(2,5-difluoro-4-(methylsulfonyl)phenoxy)-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 66800556
3-(2,5-Difluoro-4-(methylsulfonyl)phenoxy)-1-(piperidin-4-yl)pyrrolidin-2-one
CID 66800829
1-[3-(2,5-Difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one
CID 66800830
(S)-3-(2,5-Difluoro-4-(methylsulfonyl)phenoxy)-1,4'-bipiperidin-2-one
CID 66802663
(3S)-3-(2,5-difluoro-4-methylsulfonylphenoxy)-1-(2-oxopiperidin-4-yl)piperidin-2-one
CID 66802664

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride?
The IUPAC name of (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride (CID 66800457) is (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride.
What is the SMILES notation for (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride?
The canonical SMILES for (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride is CS(=O)(=O)c1cc(F)c(O[C@H]2CCN(C3CCNCC3)C2=O)c(F)c1.Cl.
What is the InChIKey of (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride?
The InChIKey is YAIFGJMFCXXTGQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H20F2N2O4S.ClH/c1-25(22,23)11-8-12(17)15(13(18)9-11)24-14-4-7-20(16(14)21)10-2-5-19-6-3-10;/h8-10,14,19H,2-7H2,1H3;1H/t14-;/m0./s1.
What are the key properties of (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride?
(3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride has a molecular weight of 410.87 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,6-difluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 66800457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).