2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide

C22H24ClF3N2O4S — CID 110080804

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide
SMILESCc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1Cl
InChIInChI=1S/C22H24ClF3N2O4S/c1-15-11-17(5-6-19(15)23)32-14-21(13-20(27)29)7-9-28(10-8-21)33(30,31)18-4-2-3-16(12-18)22(24,25)26/h2-6,11-12H,7-10,13-14H2,1H3,(H2,27,29)
InChIKeyIXVDJWKDGUIZKX-UHFFFAOYSA-N
MW504.96 g/mol
LogP4.39
Rot. Bonds7

About 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide (PubChem CID 110080804) has the molecular formula C22H24ClF3N2O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide
PubChem CID110080804
Molecular FormulaC22H24ClF3N2O4S
Molecular Weight504.96 g/mol
Exact Mass504.11
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide
SMILESCc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1Cl
InChIInChI=1S/C22H24ClF3N2O4S/c1-15-11-17(5-6-19(15)23)32-14-21(13-20(27)29)7-9-28(10-8-21)33(30,31)18-4-2-3-16(12-18)22(24,25)26/h2-6,11-12H,7-10,13-14H2,1H3,(H2,27,29)
InChIKeyIXVDJWKDGUIZKX-UHFFFAOYSA-N
XLogP4.39
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080855
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080806
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080808
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959137
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2,4-dichlorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 110080810
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol
CID 155991428
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3-fluorobenzoyl)piperidin-4-yl]acetamide
CID 110080789
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]acetamide
CID 124947959
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080592
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(2-phenylbutanoyl)piperidin-4-yl]acetamide
CID 110080780
2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748449
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124979940

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide (CID 110080804) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide is Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide?
The InChIKey is IXVDJWKDGUIZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O4S/c1-15-11-17(5-6-19(15)23)32-14-21(13-20(27)29)7-9-28(10-8-21)33(30,31)18-4-2-3-16(12-18)22(24,25)26/h2-6,11-12H,7-10,13-14H2,1H3,(H2,27,29).
What are the key properties of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide?
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide has a molecular weight of 504.96 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide is sourced from PubChem (CID 110080804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).