2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone

C21H24F2N2OS — CID 119398411

IUPAC2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
SMILESCNCC1CCCN(C(=O)C(Sc2ccc(F)c(F)c2)c2ccccc2)C1
InChIInChI=1S/C21H24F2N2OS/c1-24-13-15-6-5-11-25(14-15)21(26)20(16-7-3-2-4-8-16)27-17-9-10-18(22)19(23)12-17/h2-4,7-10,12,15,20,24H,5-6,11,13-14H2,1H3
InChIKeyUATPNTCROMEYPK-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.26
Rot. Bonds6

About 2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone

2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone (PubChem CID 119398411) has the molecular formula C21H24F2N2OS and a molecular weight of 390.50 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
PubChem CID119398411
Molecular FormulaC21H24F2N2OS
Molecular Weight390.50 g/mol
Exact Mass390.16
IUPAC Name2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
SMILESCNCC1CCCN(C(=O)C(Sc2ccc(F)c(F)c2)c2ccccc2)C1
InChIInChI=1S/C21H24F2N2OS/c1-24-13-15-6-5-11-25(14-15)21(26)20(16-7-3-2-4-8-16)27-17-9-10-18(22)19(23)12-17/h2-4,7-10,12,15,20,24H,5-6,11,13-14H2,1H3
InChIKeyUATPNTCROMEYPK-UHFFFAOYSA-N
XLogP4.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119396272
1-[3-(methylaminomethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119397483
1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119396836
2-(2-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone;hydrochloride
CID 119541389
1-[3-(methylamino)piperidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 119487480
3-amino-2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 122080186
2-(diethylamino)-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119396244
(2R)-4-(2-fluorophenyl)-2-methyl-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124687905
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63264037
(4-benzylsulfanylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119398266
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one
CID 119395779
2-(3,4-difluorophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone
CID 119544183

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone (CID 119398411) is 2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone is CNCC1CCCN(C(=O)C(Sc2ccc(F)c(F)c2)c2ccccc2)C1.
What is the InChIKey of 2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone?
The InChIKey is UATPNTCROMEYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2OS/c1-24-13-15-6-5-11-25(14-15)21(26)20(16-7-3-2-4-8-16)27-17-9-10-18(22)19(23)12-17/h2-4,7-10,12,15,20,24H,5-6,11,13-14H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone?
2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone has a molecular weight of 390.50 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 119398411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).