8ZD
Summary
| Name: | N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide |
| Formula: | C28 H37 F3 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 518.614 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[2-[[[1-[(2~{R})-pentan-2-yl]piperidin-4-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cccc(c1)NC(=O)N(C2CCN(CC2)C(CCC)C)Cc3ccccc3NC(CC)=O |
| InChI | InChI | 1.03 | InChI=1S/C28H37F3N4O2/c1-4-9-20(3)34-16-14-24(15-17-34)35(19-21-10-6-7-13-25(21)33-26(36)5-2)27(37)32-23-12-8-11-22(18-23)28(29,30)31/h6-8,10-13,18,20,24H,4-5,9,14-17,19H2,1-3H3,(H,32,37)(H,33,36)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | UHTIDTWXNLTVFU-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCC[CH](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC[C@@H](C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCC(C)N1CCC(CC1)N(Cc2ccccc2NC(=O)CC)C(=O)Nc3cccc(c3)C(F)(F)F |
