62R
Summary
| Name: | 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid |
| Formula: | C35 H38 F6 N4 O6 S |
| Formal charge: | 0 |
| Formula weight: | 756.755 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[2-(4-{[(2R,3S)-2-propyl-1-{[4-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-{[5-(trifluoromethyl)thiophen-3-yl]oxy}piperidin-3-yl]carbonyl}piperazin-1-yl)phenoxy]butanoic acid |
| OpenEye OEToolkits | 2.0.4 | 4-[2-[4-[(2~{R},3~{S})-2-propyl-1-[4-(trifluoromethyl)pyridin-3-yl]carbonyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxy-piperidin-3-yl]carbonylpiperazin-1-yl]phenoxy]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccccc1N5CCN(C(=O)C3(CCCN(C(=O)c2c(ccnc2)C(F)(F)F)C3CCC)Oc4csc(C(F)(F)F)c4)CC5)OCCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C35H38F6N4O6S/c1-2-7-28-33(51-23-20-29(52-22-23)35(39,40)41,12-6-14-45(28)31(48)24-21-42-13-11-25(24)34(36,37)38)32(49)44-17-15-43(16-18-44)26-8-3-4-9-27(26)50-19-5-10-30(46)47/h3-4,8-9,11,13,20-22,28H,2,5-7,10,12,14-19H2,1H3,(H,46,47)/t28-,33+/m1/s1 |
| InChIKey | InChI | 1.03 | NWHQFQGJSWFQRZ-YDYNHKSESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@H]1N(CCC[C@@]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCCC(O)=O)C(=O)c5cnccc5C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCC[CH]1N(CCC[C]1(Oc2csc(c2)C(F)(F)F)C(=O)N3CCN(CC3)c4ccccc4OCCCC(O)=O)C(=O)c5cnccc5C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCC[C@@H]1[C@@](CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCCC(=O)O)Oc5cc(sc5)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCCC1C(CCCN1C(=O)c2cnccc2C(F)(F)F)(C(=O)N3CCN(CC3)c4ccccc4OCCCC(=O)O)Oc5cc(sc5)C(F)(F)F |
