[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-fluoranyl-3-piperidin-1-ylsulfonyl-benzoate

Systemtic Name: [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-fluoranyl-3-piperidin-1-ylsulfonyl-benzoate Openeye Name: [2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl] 4-fluoro-3-(1-piperidylsulfonyl)benzoate CAS Name: 4-fluoro-3-(1-piperidinylsulfonyl)benzoic acid [2-[(3R,5R)-3,5-dimethyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate Traditional Name: 4-fluoro-3-piperidinosulfonyl-benzoic acid [2-[(3R,5R)-3,5-dimethylpiperidino]-2-keto-ethyl] ester Formula: C21H29FN2O5S MolecularWeight: 440.528763

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)F)S(=O)(=O)N3CCCCC3)C

Isomeric SMILES

C[C@@H]1C[C@H](CN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)F)S(=O)(=O)N3CCCCC3)C

InChI

InChI=1S/C21H29FN2O5S/c1-15-10-16(2)13-23(12-15)20(25)14-29-21(26)17-6-7-18(22)19(11-17)30(27,28)24-8-4-3-5-9-24/h6-7,11,15-16H,3-5,8-10,12-14H2,1-2H3/t15-,16-/m1/s1