N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

C25H32F2N2O4S — CID 18442933

IUPACN-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H32F2N2O4S/c1-3-29(25(31)16-18-4-7-21(8-5-18)34(2,32)33)20-10-13-28(14-11-20)15-12-24(30)19-6-9-22(26)23(27)17-19/h4-9,17,20,24,30H,3,10-16H2,1-2H3
InChIKeyWFXGASRTGSKIJK-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.35
Rot. Bonds9

About N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide

N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 18442933) has the molecular formula C25H32F2N2O4S and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID18442933
Molecular FormulaC25H32F2N2O4S
Molecular Weight494.60 g/mol
Exact Mass494.21
IUPAC NameN-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C25H32F2N2O4S/c1-3-29(25(31)16-18-4-7-21(8-5-18)34(2,32)33)20-10-13-28(14-11-20)15-12-24(30)19-6-9-22(26)23(27)17-19/h4-9,17,20,24,30H,3,10-16H2,1-2H3
InChIKeyWFXGASRTGSKIJK-UHFFFAOYSA-N
XLogP3.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-allyl-N-(1-(((3S,4R)-1-(cyclopentanecarbonyl)-4-hydroxy-4-phenylpyrrolidin-3-yl)methyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 49798158
2-Hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 53383798
1-[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-2-hydroxy-2-phenylethanone
CID 53383799
2-Hydroxy-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 53383802
2-Hydroxy-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]-2-phenylethanone
CID 53383801
[3-[4-[Ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-(4-fluorophenyl)propyl] methyl carbonate
CID 10280216
N-[1-(3-[4-fluorophenyl]-3-hydroxypropyl)-4-piperidinyl]-N-ethyl4-fluorophenylacetamide
CID 11165954
N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(oxan-4-yl)propyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
CID 11753343
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]acetamide
CID 21356247
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]acetamide
CID 22315294
1-[4-[3-[2-(Benzenesulfonyl)-2-fluoro-1-hydroxyethyl]phenyl]-3,4-dimethylpiperidin-1-yl]hexan-1-one
CID 22707921
(2S)-2-hydroxy-2-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
CID 59447150

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (CID 18442933) is N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is WFXGASRTGSKIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O4S/c1-3-29(25(31)16-18-4-7-21(8-5-18)34(2,32)33)20-10-13-28(14-11-20)15-12-24(30)19-6-9-22(26)23(27)17-19/h4-9,17,20,24,30H,3,10-16H2,1-2H3.
What are the key properties of N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 494.60 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3,4-difluorophenyl)-3-hydroxypropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 18442933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).