tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate

C17H20F3N3O4 — CID 122581775

IUPACtert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C17H20F3N3O4/c1-15(2,3)26-14(24)22-16(4,5)13-21-12(23-27-13)10-6-8-11(9-7-10)25-17(18,19)20/h6-9H,1-5H3,(H,22,24)
InChIKeyPHKBDBPSFSLPCO-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate

tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate (PubChem CID 122581775) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate
PubChem CID122581775
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Nametert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C17H20F3N3O4/c1-15(2,3)26-14(24)22-16(4,5)13-21-12(23-27-13)10-6-8-11(9-7-10)25-17(18,19)20/h6-9H,1-5H3,(H,22,24)
InChIKeyPHKBDBPSFSLPCO-UHFFFAOYSA-N
XLogP4.39
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate (CID 122581775) is tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1nc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate?
The InChIKey is PHKBDBPSFSLPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-15(2,3)26-14(24)22-16(4,5)13-21-12(23-27-13)10-6-8-11(9-7-10)25-17(18,19)20/h6-9H,1-5H3,(H,22,24).
What are the key properties of tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate?
tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate has a molecular weight of 387.36 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate is sourced from PubChem (CID 122581775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).