2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide

C22H25F3N2O6S2 — CID 142457971

IUPAC2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(F)c(F)c1)C(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)C[C@H]1F
InChIInChI=1S/C22H25F3N2O6S2/c1-22(2,33-14-4-9-17(23)18(24)12-14)21(28)26-20-10-11-27(13-19(20)25)35(31,32)16-7-5-15(6-8-16)34(3,29)30/h4-9,12,19-20H,10-11,13H2,1-3H3,(H,26,28)/t19-,20-/m1/s1
InChIKeyLKXLZAIZFSUAJD-WOJBJXKFSA-N
MW534.58 g/mol
LogP2.44
Rot. Bonds7

About 2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide

2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide (PubChem CID 142457971) has the molecular formula C22H25F3N2O6S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide
PubChem CID142457971
Molecular FormulaC22H25F3N2O6S2
Molecular Weight534.58 g/mol
Exact Mass534.11
IUPAC Name2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(F)c(F)c1)C(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)C[C@H]1F
InChIInChI=1S/C22H25F3N2O6S2/c1-22(2,33-14-4-9-17(23)18(24)12-14)21(28)26-20-10-11-27(13-19(20)25)35(31,32)16-7-5-15(6-8-16)34(3,29)30/h4-9,12,19-20H,10-11,13H2,1-3H3,(H,26,28)/t19-,20-/m1/s1
InChIKeyLKXLZAIZFSUAJD-WOJBJXKFSA-N
XLogP2.44
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide?
The IUPAC name of 2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide (CID 142457971) is 2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide is CC(C)(Oc1ccc(F)c(F)c1)C(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)C[C@H]1F.
What is the InChIKey of 2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide?
The InChIKey is LKXLZAIZFSUAJD-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25F3N2O6S2/c1-22(2,33-14-4-9-17(23)18(24)12-14)21(28)26-20-10-11-27(13-19(20)25)35(31,32)16-7-5-15(6-8-16)34(3,29)30/h4-9,12,19-20H,10-11,13H2,1-3H3,(H,26,28)/t19-,20-/m1/s1.
What are the key properties of 2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide?
2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide has a molecular weight of 534.58 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenoxy)-N-[(3R,4R)-3-fluoro-1-(4-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 142457971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).