tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate

C27H24F3N3O6 — CID 161229606

IUPACtert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O
InChIInChI=1S/C27H24F3N3O6/c1-26(2,3)37-19(34)12-16-13-36-18-11-15(9-10-17(18)22(16)35)24-31-25(39-33-24)23-20(27(28,29)30)21(32-38-23)14-7-5-4-6-8-14/h4-11,16,22,35H,12-13H2,1-3H3/t16-,22-/m1/s1
InChIKeyNPUJZYMEKNTLGE-OPAMFIHVSA-N
MW543.50 g/mol
LogP5.85
Rot. Bonds5

About tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate

tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate (PubChem CID 161229606) has the molecular formula C27H24F3N3O6 and a molecular weight of 543.50 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate
PubChem CID161229606
Molecular FormulaC27H24F3N3O6
Molecular Weight543.50 g/mol
Exact Mass543.16
IUPAC Nametert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O
InChIInChI=1S/C27H24F3N3O6/c1-26(2,3)37-19(34)12-16-13-36-18-11-15(9-10-17(18)22(16)35)24-31-25(39-33-24)23-20(27(28,29)30)21(32-38-23)14-7-5-4-6-8-14/h4-11,16,22,35H,12-13H2,1-3H3/t16-,22-/m1/s1
InChIKeyNPUJZYMEKNTLGE-OPAMFIHVSA-N
XLogP5.85
TPSA120.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate (CID 161229606) is tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1COc2cc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)ccc2[C@@H]1O.
What is the InChIKey of tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate?
The InChIKey is NPUJZYMEKNTLGE-OPAMFIHVSA-N. The full InChI is InChI=1S/C27H24F3N3O6/c1-26(2,3)37-19(34)12-16-13-36-18-11-15(9-10-17(18)22(16)35)24-31-25(39-33-24)23-20(27(28,29)30)21(32-38-23)14-7-5-4-6-8-14/h4-11,16,22,35H,12-13H2,1-3H3/t16-,22-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate?
tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate has a molecular weight of 543.50 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate is sourced from PubChem (CID 161229606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).