S73
(2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
| Created: | 2018-09-11 |
| Last modified: | 2018-10-03 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 49 |
| Chiral Atom Count | 1 |
| Bond Count | 51 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol |
| Systematic Name (OpenEye OEToolkits) | [2-nitro-4-[[(3~{S})-1-[[4-(trifluoromethyloxy)phenyl]methyl]pyrrolidin-3-yl]amino]phenyl]methanol |
| Formula | C19 H20 F3 N3 O4 |
| Molecular Weight | 411.375 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [N+](c1c(CO)ccc(c1)NC3CCN(Cc2ccc(cc2)OC(F)(F)F)C3)([O-])=O |
| SMILES | CACTVS | 3.385 | OCc1ccc(N[CH]2CCN(C2)Cc3ccc(OC(F)(F)F)cc3)cc1[N+]([O-])=O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)OC(F)(F)F |
| Canonical SMILES | CACTVS | 3.385 | OCc1ccc(N[C@H]2CCN(C2)Cc3ccc(OC(F)(F)F)cc3)cc1[N+]([O-])=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CN2CC[C@@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO)OC(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C19H20F3N3O4/c20-19(21,22)29-17-5-1-13(2-6-17)10-24-8-7-16(11-24)23-15-4-3-14(12-26)18(9-15)25(27)28/h1-6,9,16,23,26H,7-8,10-12H2/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | BFPNKWNLPSACDB-INIZCTEOSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 134817559 |
