N-(3,4-DIFLUOROPHENYL)-2-[(S)-1-[(R)-2-[(N-HYDROXYFORMAMIDO)METHYL]HEXANAMIDO]-2-METHYLPROPYL]OXAZOLE-4-CARBOXAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key AIUQXNCJDPQOBV-KUHUBIRLSA-N
Smiles CCCC[C@H](CN(O)C=O)C(=O)N[C@@H](C(C)C)c1occ(n1)C(=O)Nc2ccc(F)c(F)c2
InChI
InChI=1S/C22H28F2N4O5/c1-4-5-6-14(10-28(32)12-29)20(30)27-19(13(2)3)22-26-18(11-33-22)21(31)25-15-7-8-16(23)17(24)9-15/h7-9,11-14,19,32H,4-6,10H2,1-3H3,(H,25,31)(H,27,30)/t14-,19+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H28F2N4O5
Molecular Weight 466.48
AlogP 3.07
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 124.77
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2282583
PubChem 66551842
CONTENTS