tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

C15H18F3N5O3 — CID 118614317

IUPACtert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCn1c(-c2nnc(C(F)(F)F)o2)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H18F3N5O3/c1-5-23-9-7-22(13(24)26-14(2,3)4)6-8(9)19-10(23)11-20-21-12(25-11)15(16,17)18/h5-7H2,1-4H3
InChIKeyQETZVXOEMXCLBO-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 118614317) has the molecular formula C15H18F3N5O3 and a molecular weight of 373.34 g/mol. Its IUPAC name is tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID118614317
Molecular FormulaC15H18F3N5O3
Molecular Weight373.34 g/mol
Exact Mass373.14
IUPAC Nametert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCCn1c(-c2nnc(C(F)(F)F)o2)nc2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H18F3N5O3/c1-5-23-9-7-22(13(24)26-14(2,3)4)6-8(9)19-10(23)11-20-21-12(25-11)15(16,17)18/h5-7H2,1-4H3
InChIKeyQETZVXOEMXCLBO-UHFFFAOYSA-N
XLogP3.22
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate (CID 118614317) is tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is CCn1c(-c2nnc(C(F)(F)F)o2)nc2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is QETZVXOEMXCLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O3/c1-5-23-9-7-22(13(24)26-14(2,3)4)6-8(9)19-10(23)11-20-21-12(25-11)15(16,17)18/h5-7H2,1-4H3.
What are the key properties of tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 373.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 118614317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).