A1A2D
2-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)(methyl)carbamate
| Created: | 2024-08-16 |
| Last modified: | 2025-08-20 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 53 |
| Chiral Atom Count | 0 |
| Bond Count | 55 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | 2-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl (4-fluorophenyl)(methyl)carbamate |
| Systematic Name (OpenEye OEToolkits) | [2-[3-(2-hydroxyethyl)-2-oxidanylidene-imidazolidin-1-yl]-4,6-bis(trifluoromethyl)phenyl] ~{N}-(4-fluorophenyl)-~{N}-methyl-carbamate |
| Formula | C21 H18 F7 N3 O4 |
| Molecular Weight | 509.374 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OCCN1CCN(c2cc(cc(c2OC(=O)N(C)c2ccc(F)cc2)C(F)(F)F)C(F)(F)F)C1=O |
| SMILES | CACTVS | 3.385 | CN(C(=O)Oc1c(cc(cc1C(F)(F)F)C(F)(F)F)N2CCN(CCO)C2=O)c3ccc(F)cc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1ccc(cc1)F)C(=O)Oc2c(cc(cc2N3CCN(C3=O)CCO)C(F)(F)F)C(F)(F)F |
| Canonical SMILES | CACTVS | 3.385 | CN(C(=O)Oc1c(cc(cc1C(F)(F)F)C(F)(F)F)N2CCN(CCO)C2=O)c3ccc(F)cc3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1ccc(cc1)F)C(=O)Oc2c(cc(cc2N3CCN(C3=O)CCO)C(F)(F)F)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C21H18F7N3O4/c1-29(14-4-2-13(22)3-5-14)19(34)35-17-15(21(26,27)28)10-12(20(23,24)25)11-16(17)31-7-6-30(8-9-32)18(31)33/h2-5,10-11,32H,6-9H2,1H3 |
| InChIKey | InChI | 1.06 | SMVCNKJTRUVRLZ-UHFFFAOYSA-N |
