ethyl 4-[(3S)-1-[(5-fluoranyl-2-pyrazol-1-yl-phenyl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-[(5-fluoranyl-2-pyrazol-1-yl-phenyl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-[(5-fluoro-2-pyrazol-1-yl-phenyl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate CAS Name: 4-[(3S)-1-[[5-fluoro-2-(1-pyrazolyl)phenyl]methyl]-3-piperidin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]piperidin-1-ium-3-yl]piperazine-1-carboxylate Traditional Name: 4-[(3S)-1-(5-fluoro-2-pyrazol-1-yl-benzyl)piperidin-1-ium-3-yl]piperazine-1-carboxylic acid ethyl ester Formula: C22H31FN5O2+ MolecularWeight: 416.512243

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2CCC[NH+](C2)CC3=C(C=CC(=C3)F)N4C=CC=N4

Isomeric SMILES

CCOC(=O)N1CCN(CC1)[C@H]2CCC[NH+](C2)CC3=C(C=CC(=C3)F)N4C=CC=N4

InChI

InChI=1S/C22H30FN5O2/c1-2-30-22(29)27-13-11-26(12-14-27)20-5-3-9-25(17-20)16-18-15-19(23)6-7-21(18)28-10-4-8-24-28/h4,6-8,10,15,20H,2-3,5,9,11-14,16-17H2,1H3/p+1/t20-/m0/s1