VQD
Summary
Name: | (3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide |
Formula: | C27 H25 F2 N5 O4 |
Formal charge: | 0 |
Formula weight: | 521.515 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (3R)-3-{4-[(3R)-4-(3,4-difluorobenzene-1-carbonyl)morpholin-3-yl]-1H-1,2,3-triazol-1-yl}-N-hydroxy-4-(naphthalen-2-yl)butanamide |
OpenEye OEToolkits | 2.0.7 | (3~{R})-3-[4-[(3~{R})-4-[3,4-bis(fluoranyl)phenyl]carbonylmorpholin-3-yl]-1,2,3-triazol-1-yl]-4-naphthalen-2-yl-~{N}-oxidanyl-butanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1c5c(ccc1)ccc(CC(CC(=O)NO)n2cc(nn2)C3COCCN3C(=O)c4ccc(c(c4)F)F)c5 |
InChI | InChI | 1.03 | InChI=1S/C27H25F2N5O4/c28-22-8-7-20(13-23(22)29)27(36)33-9-10-38-16-25(33)24-15-34(32-30-24)21(14-26(35)31-37)12-17-5-6-18-3-1-2-4-19(18)11-17/h1-8,11,13,15,21,25,37H,9-10,12,14,16H2,(H,31,35)/t21-,25+/m1/s1 |
InChIKey | InChI | 1.03 | DDQJIEMCJUWZNL-BWKNWUBXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | ONC(=O)C[C@@H](Cc1ccc2ccccc2c1)n3cc(nn3)[C@@H]4COCCN4C(=O)c5ccc(F)c(F)c5 |
SMILES | CACTVS | 3.385 | ONC(=O)C[CH](Cc1ccc2ccccc2c1)n3cc(nn3)[CH]4COCCN4C(=O)c5ccc(F)c(F)c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2cc(ccc2c1)C[C@H](CC(=O)NO)n3cc(nn3)[C@@H]4COCCN4C(=O)c5ccc(c(c5)F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2cc(ccc2c1)CC(CC(=O)NO)n3cc(nn3)C4COCCN4C(=O)c5ccc(c(c5)F)F |