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

C27H33ClF3N3O4S — CID 110080855

IUPAC2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1Cl
InChIInChI=1S/C27H33ClF3N3O4S/c1-20-16-22(6-7-24(20)28)38-19-26(18-25(35)33-14-12-32(2)13-15-33)8-10-34(11-9-26)39(36,37)23-5-3-4-21(17-23)27(29,30)31/h3-7,16-17H,8-15,18-19H2,1-2H3
InChIKeyHHIMAQQHUCILCG-UHFFFAOYSA-N
MW588.09 g/mol
LogP4.68
Rot. Bonds7

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

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 110080855) has the molecular formula C27H33ClF3N3O4S and a molecular weight of 588.09 g/mol. Its IUPAC name is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID110080855
Molecular FormulaC27H33ClF3N3O4S
Molecular Weight588.09 g/mol
Exact Mass587.18
IUPAC Name2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC2(CC(=O)N3CCN(C)CC3)CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ccc1Cl
InChIInChI=1S/C27H33ClF3N3O4S/c1-20-16-22(6-7-24(20)28)38-19-26(18-25(35)33-14-12-32(2)13-15-33)8-10-34(11-9-26)39(36,37)23-5-3-4-21(17-23)27(29,30)31/h3-7,16-17H,8-15,18-19H2,1-2H3
InChIKeyHHIMAQQHUCILCG-UHFFFAOYSA-N
XLogP4.68
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.09
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide
CID 110080804
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959137
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962199
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-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080830
2-[1-(3-methoxyphenyl)sulfonyl-4-(phenoxymethyl)piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 155990467
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124979940
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol
CID 155991428
2-[1-(4-fluoro-2-methylphenyl)sulfonyl-4-[(4-fluorophenoxy)methyl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081300
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-(2,6-dichlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080574
2-(3-chloro-4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 55558781

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 110080855) is 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(OCC2(CC(=O)N3CCN(C)CC3)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]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is HHIMAQQHUCILCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF3N3O4S/c1-20-16-22(6-7-24(20)28)38-19-26(18-25(35)33-14-12-32(2)13-15-33)8-10-34(11-9-26)39(36,37)23-5-3-4-21(17-23)27(29,30)31/h3-7,16-17H,8-15,18-19H2,1-2H3.
What are the key properties of 2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 588.09 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110080855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).