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

C27H32ClF3N2O4S — CID 124959137

IUPAC2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)ccc1Cl
InChIInChI=1S/C27H32ClF3N2O4S/c1-20-15-22(9-10-24(20)28)37-19-26(17-25(34)32-12-3-2-4-13-32)11-6-14-33(18-26)38(35,36)23-8-5-7-21(16-23)27(29,30)31/h5,7-10,15-16H,2-4,6,11-14,17-19H2,1H3/t26-/m0/s1
InChIKeyGLCDGHPIXJUURM-SANMLTNESA-N
MW573.08 g/mol
LogP5.92
Rot. Bonds7

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

2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 124959137) has the molecular formula C27H32ClF3N2O4S and a molecular weight of 573.08 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID124959137
Molecular FormulaC27H32ClF3N2O4S
Molecular Weight573.08 g/mol
Exact Mass572.17
IUPAC Name2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
SMILESCc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)ccc1Cl
InChIInChI=1S/C27H32ClF3N2O4S/c1-20-15-22(9-10-24(20)28)37-19-26(17-25(34)32-12-3-2-4-13-32)11-6-14-33(18-26)38(35,36)23-8-5-7-21(16-23)27(29,30)31/h5,7-10,15-16H,2-4,6,11-14,17-19H2,1H3/t26-/m0/s1
InChIKeyGLCDGHPIXJUURM-SANMLTNESA-N
XLogP5.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.08
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(3-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124979940
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110080855
2-[(3R)-3-[(4-fluorophenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124962199
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 124950284
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]acetamide
CID 110080804
2-[4-[(4-chloro-3-methylphenoxy)methyl]-1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080592
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124963761
2-[(3R)-3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124959001
2-[3-[(4-chloro-3-methylphenoxy)methyl]-1-(2,6-difluorobenzoyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110081641
2-[3-[(4-chlorophenoxy)methyl]-1-(3,4-difluorophenyl)sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080909
4-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylazepan-4-ol
CID 155991428
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone (CID 124959137) is 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone is Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)ccc1Cl.
What is the InChIKey of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is GLCDGHPIXJUURM-SANMLTNESA-N. The full InChI is InChI=1S/C27H32ClF3N2O4S/c1-20-15-22(9-10-24(20)28)37-19-26(17-25(34)32-12-3-2-4-13-32)11-6-14-33(18-26)38(35,36)23-8-5-7-21(16-23)27(29,30)31/h5,7-10,15-16H,2-4,6,11-14,17-19H2,1H3/t26-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 573.08 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124959137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).