7OS
Summary
Name: | (2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid |
Formula: | C30 H35 F4 N O4 |
Formal charge: | 0 |
Formula weight: | 549.597 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2S,3R)-3-cyclopropyl-3-[(2R)-2-(1-{(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl}piperidin-4-yl)-3,4-dihydro-2H-1-benzopyran-7-yl]-2-methylpropanoic acid |
OpenEye OEToolkits | 2.0.6 | (2~{S},3~{R})-3-cyclopropyl-3-[(2~{R})-2-[1-[(1~{S})-1-[5-fluoranyl-2-(trifluoromethyloxy)phenyl]ethyl]piperidin-4-yl]-3,4-dihydro-2~{H}-chromen-7-yl]-2-methyl-propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O(c5c(C(C)N4CCC(C3Oc2cc(C(C(C)C(O)=O)C1CC1)ccc2CC3)CC4)cc(cc5)F)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C30H35F4NO4/c1-17(29(36)37)28(21-4-5-21)22-6-3-19-7-9-25(38-27(19)15-22)20-11-13-35(14-12-20)18(2)24-16-23(31)8-10-26(24)39-30(32,33)34/h3,6,8,10,15-18,20-21,25,28H,4-5,7,9,11-14H2,1-2H3,(H,36,37)/t17-,18-,25+,28-/m0/s1 |
InChIKey | InChI | 1.03 | ADYYYLTWZYYGNX-LJYIQKJHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([C@@H](C1CC1)c2ccc3CC[C@@H](Oc3c2)C4CCN(CC4)[C@@H](C)c5cc(F)ccc5OC(F)(F)F)C(O)=O |
SMILES | CACTVS | 3.385 | C[CH]([CH](C1CC1)c2ccc3CC[CH](Oc3c2)C4CCN(CC4)[CH](C)c5cc(F)ccc5OC(F)(F)F)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)[C@H]3CCc4ccc(cc4O3)[C@H](C5CC5)[C@H](C)C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1cc(ccc1OC(F)(F)F)F)N2CCC(CC2)C3CCc4ccc(cc4O3)C(C5CC5)C(C)C(=O)O |