A1CEE
Summary
| Name: | (2S)-3-amino-2-{1-[(1R)-1-(7-ethoxynaphthalen-1-yl)ethyl]piperidin-4-yl}-N-(2-oxo-2-{[(2Z)-4,4,4-trifluorobut-2-en-1-yl]amino}ethyl)propanamide |
| Synonyms: | (2S)-3-amino-2-{1-[(1R)-1-(7-ethoxynaphthalen-1-yl)ethyl]piperidin-4-yl}-N-{2-oxo-2-[(4,4,4-trifluorobut-2-yn-1-yl)amino]ethyl}propanamide, bound form |
| Formula: | C28 H37 F3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 534.614 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-3-amino-2-{1-[(1R)-1-(7-ethoxynaphthalen-1-yl)ethyl]piperidin-4-yl}-N-(2-oxo-2-{[(2Z)-4,4,4-trifluorobut-2-en-1-yl]amino}ethyl)propanamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-3-azanyl-2-[1-[(1~{R})-1-(7-ethoxynaphthalen-1-yl)ethyl]piperidin-4-yl]-~{N}-[2-oxidanylidene-2-[[(~{Z})-4,4,4-tris(fluoranyl)but-2-enyl]amino]ethyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(c1cccc2ccc(OCC)cc21)N1CCC(CC1)C(CN)C(=O)NCC(=O)NC\C=C/C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C28H37F3N4O3/c1-3-38-22-9-8-20-6-4-7-23(24(20)16-22)19(2)35-14-10-21(11-15-35)25(17-32)27(37)34-18-26(36)33-13-5-12-28(29,30)31/h4-9,12,16,19,21,25H,3,10-11,13-15,17-18,32H2,1-2H3,(H,33,36)(H,34,37)/b12-5-/t19-,25-/m1/s1 |
| InChIKey | InChI | 1.06 | OGQIZZHTPOZXCR-MFKWAHDBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1ccc2cccc([C@@H](C)N3CCC(CC3)[C@@H](CN)C(=O)NCC(=O)NC\C=C/C(F)(F)F)c2c1 |
| SMILES | CACTVS | 3.385 | CCOc1ccc2cccc([CH](C)N3CCC(CC3)[CH](CN)C(=O)NCC(=O)NCC=CC(F)(F)F)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCOc1ccc2cccc(c2c1)[C@@H](C)N3CCC(CC3)[C@@H](CN)C(=O)NCC(=O)NC/C=C\C(F)(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCOc1ccc2cccc(c2c1)C(C)N3CCC(CC3)C(CN)C(=O)NCC(=O)NCC=CC(F)(F)F |
