(5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C23H24F3NO6S — CID 46791077

IUPAC(5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H24F3NO6S/c1-15(28)17-6-7-21(32-2)18(12-17)14-33-22(29)16-8-10-27(11-9-16)34(30,31)20-5-3-4-19(13-20)23(24,25)26/h3-7,12-13,16H,8-11,14H2,1-2H3
InChIKeyAMOAFIUTXFPTHW-UHFFFAOYSA-N
MW499.51 g/mol
LogP4.06
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 46791077) has the molecular formula C23H24F3NO6S and a molecular weight of 499.51 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID46791077
Molecular FormulaC23H24F3NO6S
Molecular Weight499.51 g/mol
Exact Mass499.13
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H24F3NO6S/c1-15(28)17-6-7-21(32-2)18(12-17)14-33-22(29)16-8-10-27(11-9-16)34(30,31)20-5-3-4-19(13-20)23(24,25)26/h3-7,12-13,16H,8-11,14H2,1-2H3
InChIKeyAMOAFIUTXFPTHW-UHFFFAOYSA-N
XLogP4.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791129
(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31400592
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
N-(3-chloro-4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26735843
3-cyanopropyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46675433
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42974439
(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
(2-morpholin-4-yl-2-oxoethyl) 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 55319600
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294
(5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628454
2-(5-acetyl-2-methoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 17428360
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 46791077) is (5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is AMOAFIUTXFPTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO6S/c1-15(28)17-6-7-21(32-2)18(12-17)14-33-22(29)16-8-10-27(11-9-16)34(30,31)20-5-3-4-19(13-20)23(24,25)26/h3-7,12-13,16H,8-11,14H2,1-2H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 499.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46791077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).