(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenoxyphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-butanoic acid

Systemtic Name: (2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenoxyphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-butanoic acid Openeye Name: (2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenoxyphenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-butanoic acid CAS Name: (2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenoxyphenyl)methyl]-3-pyrazolyl]-1-piperidinyl]methyl]-4-(3-fluorophenyl)-1-pyrrolidinyl]-3,3-dimethylbutanoic acid IUPAC Name: (2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-phenoxyphenyl)methyl]pyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid Traditional Name: (2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-(4-phenoxybenzyl)pyrazol-3-yl]piperidino]methyl]-4-(3-fluorophenyl)pyrrolidino]-3,3-dimethyl-butyric acid Formula: C40H49FN4O3 MolecularWeight: 652.840463

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3=CC=CC=C3)C4CCN(CC4)CC5CN(CC5C6=CC(=CC=C6)F)C(C(=O)O)C(C)(C)C

Isomeric SMILES

CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3=CC=CC=C3)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@@H](C(=O)O)C(C)(C)C

InChI

InChI=1S/C40H49FN4O3/c1-5-45-37(24-33(42-45)22-28-14-16-35(17-15-28)48-34-12-7-6-8-13-34)29-18-20-43(21-19-29)25-31-26-44(38(39(46)47)40(2,3)4)27-36(31)30-10-9-11-32(41)23-30/h6-17,23-24,29,31,36,38H,5,18-22,25-27H2,1-4H3,(H,46,47)/t31-,36+,38-/m0/s1