Structural Complex
Chemical ID: YVS
IUPAC Name: [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(OCc1ccccc1)N1C[C@@H]2CN(C(=O)c3ccc4[nH]nnc4c3)C[C@H]2C1
InChI: InChI=1S/C21H21N5O3/c27-20(15-6-7-18-19(8-15)23-24-22-18)25-9-16-11-26(12-17(16)10-25)21(28)29-13-14-4-2-1-3-5-14/h1-8,16-17H,9-13H2,(H,22,23,24)/t16-,17-/m0/s1
InChI Key: HENXEJBDIFGZCL-IRXDYDNUSA-N
Physiochemical Descriptor:
Formula: C22 H20 F3 N5 O4
Molecular weight: 475.421
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 34
Systematic name
Program Version Descriptor
ACDLabs 12.01 [4-(trifluoromethoxy)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
OpenEye OEToolkits 2.0.7 [4-(trifluoromethyloxy)phenyl]methyl (3~{a}~{S},6~{a}~{S})-2-(1~{H}-benzotriazol-5-ylcarbonyl)-1,3,3~{a},4,6,6~{a}-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 FC(F)(F)Oc1ccc(cc1)COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
InChI InChI 1.03 InChI=1S/C22H20F3N5O4/c23-22(24,25)34-17-4-1-13(2-5-17)12-33-21(32)30-10-15-8-29(9-16(15)11-30)20(31)14-3-6-18-19(7-14)27-28-26-18/h1-7,15-16H,8-12H2,(H,26,27,28)
InChIKey InChI 1.03 ACVHZRVJGDQWNB-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)Oc1ccc(COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
SMILES CACTVS 3.385 FC(F)(F)Oc1ccc(COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)OC(F)(F)F
Chemical Database Mapping
Database Reference ID
PubChem 123431653
SureChEMBL SCHEMBL21322972
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