3FC

(1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE

Created:2005-03-14
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count2
Bond Count75
Aromatic Bond Count12
2D diagram of 3FC

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Chemical Component Summary

Name(1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1,3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1,3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE
Systematic Name (OpenEye OEToolkits)[(2R)-3,3-dimethyl-1-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]butan-2-yl] N-[(3S)-1,2-dioxo-1-[(2-oxo-1,3-oxazolidin-3-yl)amino]heptan-3-yl]carbamate
FormulaC26 H32 F3 N5 O7
Molecular Weight583.557
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C3OCCN3NC(=O)C(=O)C(NC(=O)OC(Cc1nnc(o1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)CCCC
SMILESCACTVS3.341CCCC[CH](NC(=O)O[CH](Cc1oc(nn1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN3CCOC3=O
SMILESOpenEye OEToolkits1.5.0CCCCC(C(=O)C(=O)NN1CCOC1=O)NC(=O)OC(Cc2nnc(o2)c3ccc(cc3)C(F)(F)F)C(C)(C)C
Canonical SMILESCACTVS3.341 CCCC[C@H](NC(=O)O[C@H](Cc1oc(nn1)c2ccc(cc2)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NN3CCOC3=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCCC[C@@H](C(=O)C(=O)NN1CCOC1=O)NC(=O)O[C@H](Cc2nnc(o2)c3ccc(cc3)C(F)(F)F)C(C)(C)C
InChIInChI1.03 InChI=1S/C26H32F3N5O7/c1-5-6-7-17(20(35)21(36)33-34-12-13-39-24(34)38)30-23(37)40-18(25(2,3)4)14-19-31-32-22(41-19)15-8-10-16(11-9-15)26(27,28)29/h8-11,17-18H,5-7,12-14H2,1-4H3,(H,30,37)(H,33,36)/t17-,18+/m0/s1
InChIKeyInChI1.03 IXXKXSFSQVTOKQ-ZWKOTPCHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL365822
PubChem 5287498
ChEMBL CHEMBL365822