[(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate

C19H24F3NO7S — CID 138971573

IUPAC[(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)C[C@@H](OC(F)(F)F)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H24F3NO7S/c1-13-4-6-17(7-5-13)31(26,27)23-9-16(30-19(20,21)22)8-18(10-23,11-28-14(2)24)12-29-15(3)25/h4-7,16H,8-12H2,1-3H3/t16-/m1/s1
InChIKeyXWMJWVJXWFECHC-MRXNPFEDSA-N
MW467.46 g/mol
LogP2.41
Rot. Bonds7

About [(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate

[(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate (PubChem CID 138971573) has the molecular formula C19H24F3NO7S and a molecular weight of 467.46 g/mol. Its IUPAC name is [(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate
PubChem CID138971573
Molecular FormulaC19H24F3NO7S
Molecular Weight467.46 g/mol
Exact Mass467.12
IUPAC Name[(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)C[C@@H](OC(F)(F)F)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C19H24F3NO7S/c1-13-4-6-17(7-5-13)31(26,27)23-9-16(30-19(20,21)22)8-18(10-23,11-28-14(2)24)12-29-15(3)25/h4-7,16H,8-12H2,1-3H3/t16-/m1/s1
InChIKeyXWMJWVJXWFECHC-MRXNPFEDSA-N
XLogP2.41
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5,5-Dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
CID 102494328
5,5-Diphenyl-1-tosylpiperidin-3-yl 2,2,2-trifluoroacetate
CID 132276660
3,3-Dimethyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidine
CID 132568757
[(3R)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] trifluoromethanesulfinate
CID 135033345
[(3R)-5,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
CID 138980637
[(5R)-1-(2,4-dimethylphenyl)sulfonyl-5-fluoropiperidin-3-yl] acetate
CID 176439061
1-[(3S,3aR,7aR)-5-(4-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021632
1-[(3S,3aR,7aR)-5-(3-methylphenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021804
Ethyl 1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 3457380
ethyl (3R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylate
CID 51427781
7-{[4-(Trifluoromethyl)phenyl]sulfonyl}-2-oxa-7-azaspiro[4.5]decan-1-one
CID 54591622
[1-[2-(Trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl acetate
CID 68644141

Frequently Asked Questions

What is the IUPAC name of [(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate?
The IUPAC name of [(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate (CID 138971573) is [(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate.
What is the SMILES notation for [(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate?
The canonical SMILES for [(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate is CC(=O)OCC1(COC(C)=O)C[C@@H](OC(F)(F)F)CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of [(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate?
The InChIKey is XWMJWVJXWFECHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24F3NO7S/c1-13-4-6-17(7-5-13)31(26,27)23-9-16(30-19(20,21)22)8-18(10-23,11-28-14(2)24)12-29-15(3)25/h4-7,16H,8-12H2,1-3H3/t16-/m1/s1.
What are the key properties of [(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate?
[(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate has a molecular weight of 467.46 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3-(acetyloxymethyl)-1-(4-methylphenyl)sulfonyl-5-(trifluoromethoxy)piperidin-3-yl]methyl acetate is sourced from PubChem (CID 138971573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).