(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one

C19H20F2N2O3S — CID 90654719

IUPAC(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one
SMILESCS(=O)(=O)c1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1
InChIInChI=1S/C19H20F2N2O3S/c1-27(25,26)15-5-3-14(4-6-15)23-11-12(10-22)16(9-19(23)24)17-8-13(20)2-7-18(17)21/h2-8,12,16H,9-11,22H2,1H3/t12-,16-/m0/s1
InChIKeyIWTAAQGDAJIDDF-LRDDRELGSA-N
MW394.44 g/mol
LogP2.46
Rot. Bonds4

About (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one

(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one (PubChem CID 90654719) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one
PubChem CID90654719
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one
SMILESCS(=O)(=O)c1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1
InChIInChI=1S/C19H20F2N2O3S/c1-27(25,26)15-5-3-14(4-6-15)23-11-12(10-22)16(9-19(23)24)17-8-13(20)2-7-18(17)21/h2-8,12,16H,9-11,22H2,1H3/t12-,16-/m0/s1
InChIKeyIWTAAQGDAJIDDF-LRDDRELGSA-N
XLogP2.46
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-phenylacetamide
CID 1071416
4-fluoro-N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10128550
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]benzenesulfonamide
CID 10217822
3-(3,4-Difluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1-phenyl-1,5-dihydro-pyrrol-2-one
CID 44293785
3-(4-Fluoro-phenyl)-1-(2-fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-1,5-dihydro-pyrrol-2-one
CID 44294003
N-{1-[3-(4-Amino-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-N-ethyl-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44404638
N-{1-[3-(4-Amino-phenyl)-3-(3-fluoro-phenyl)-propyl]-piperidin-4-yl}-N-ethyl-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44404656
2-(4-ethylsulfonylphenyl)-N-[4-[[(2-fluorophenyl)methyl-propylamino]methyl]phenyl]acetamide
CID 141738554
N-[4-[[(4,4-difluorocyclohexyl)methyl-propylamino]methyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 141738581
N-[4-(ethylsulfamoyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 1252163
4-{3-[4-(4-fluorophenyl)-1-piperazinyl]-3-oxopropyl}-N-isobutylbenzenesulfonamide
CID 2951369
N-(4-Ethylphenyl)-1-(4-fluorobenzenesulfonyl)piperidine-3-carboxamide
CID 3544868

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one (CID 90654719) is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one is CS(=O)(=O)c1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one?
The InChIKey is IWTAAQGDAJIDDF-LRDDRELGSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c1-27(25,26)15-5-3-14(4-6-15)23-11-12(10-22)16(9-19(23)24)17-8-13(20)2-7-18(17)21/h2-8,12,16H,9-11,22H2,1H3/t12-,16-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one?
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one has a molecular weight of 394.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)piperidin-2-one is sourced from PubChem (CID 90654719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).