Name: Serlopitant
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214434220
Cas No:860642-69-9
常用名:Serlopitant
IUPAC:3-[(3aR,4R,5S,7aS)-4-(4-{[(2S)-2-{[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2-(3-oxocyclopent-1-en-1-yl)-octahydro-1H-isoindol-5-yl]oxy}-2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-lambda2-fluoranyl}phenyl)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-octahydro-1H-isoindol-2-yl]cyclopent-2-en-1-one
IUPAC:3-[(3aR,4R,5S,7aS)-4-(4-{[(2S)-2-{[(3aR,4R,5S,7aS)-4-(4-fluorophenyl)-2-(3-oxocyclopent-1-en-1-yl)-octahydro-1H-isoindol-5-yl]oxy}-2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-lambda2-fluoranyl}phenyl)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-octahydro-1H-isoindol-2-yl]cyclopent-2-en-1-one
InChI key:GHMABNYCNDRVGE-RTBWJILVSA-N

分子式:C58H55F14N2O4
分子量:1110.066
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1c1ccc([F]C[C@@H](O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2c2ccc(F)cc2)C2=CC(=O)CC2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1)C1=CC(=O)CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
SMILES:C[C@@H](O[C@H]1CC[C@@H]2CN(C[C@H]2[C@@H]1c1ccc([F]C[C@@H](O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2c2ccc(F)cc2)C2=CC(=O)CC2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc1)C1=CC(=O)CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

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