5T5

[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone

Created: 2015-11-27
Last modified:  2016-02-24

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count3
Bond Count47
Aromatic Bond Count12
2D diagram of 5T5
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Chemical Component Summary

Name[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone
Systematic Name (OpenEye OEToolkits)[(1~{R},2~{R})-2-[(4~{S})-2-azanyl-4-[4-[bis(fluoranyl)methoxy]phenyl]-5~{H}-1,3-oxazol-4-yl]cyclopropyl]-(5-chloranylpyridin-3-yl)methanone
FormulaC19 H16 Cl F2 N3 O3
Molecular Weight407.798
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC1=N[C](CO1)([CH]2C[CH]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4
SMILESOpenEye OEToolkits2.0.4c1cc(ccc1C2(COC(=N2)N)C3CC3C(=O)c4cc(cnc4)Cl)OC(F)F
Canonical SMILESCACTVS3.385 NC1=N[C@@](CO1)([C@@H]2C[C@H]2C(=O)c3cncc(Cl)c3)c4ccc(OC(F)F)cc4
Canonical SMILESOpenEye OEToolkits2.0.4 c1cc(ccc1[C@]2(COC(=N2)N)[C@@H]3C[C@H]3C(=O)c4cc(cnc4)Cl)OC(F)F
InChIInChI1.03 InChI=1S/C19H16ClF2N3O3/c20-12-5-10(7-24-8-12)16(26)14-6-15(14)19(9-27-18(23)25-19)11-1-3-13(4-2-11)28-17(21)22/h1-5,7-8,14-15,17H,6,9H2,(H2,23,25)/t14-,15-,19-/m1/s1
InChIKeyInChI1.03 AVRZQFKBYKMVDH-SPYBWZPUSA-N

Related Resource References

Resource NameReference
PubChem 137348398