tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate

C27H27F3N6O4 — CID 91485422

IUPACtert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C27H27F3N6O4/c1-26(2,3)39-25(38)32-19(16-37)15-31-14-17-8-7-11-20(12-17)36-21(13-22(34-36)27(28,29)30)24-33-23(35-40-24)18-9-5-4-6-10-18/h4-13,16,19,31H,14-15H2,1-3H3,(H,32,38)
InChIKeyOTDJLVBLGYQYAC-UHFFFAOYSA-N
MW556.55 g/mol
LogP4.79
Rot. Bonds9

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

tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate (PubChem CID 91485422) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
PubChem CID91485422
Molecular FormulaC27H27F3N6O4
Molecular Weight556.55 g/mol
Exact Mass556.20
IUPAC Nametert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C=O)CNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nc(-c3ccccc3)no2)c1
InChIInChI=1S/C27H27F3N6O4/c1-26(2,3)39-25(38)32-19(16-37)15-31-14-17-8-7-11-20(12-17)36-21(13-22(34-36)27(28,29)30)24-33-23(35-40-24)18-9-5-4-6-10-18/h4-13,16,19,31H,14-15H2,1-3H3,(H,32,38)
InChIKeyOTDJLVBLGYQYAC-UHFFFAOYSA-N
XLogP4.79
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.55
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate (CID 91485422) is tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C=O)CNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nc(-c3ccccc3)no2)c1.
What is the InChIKey of tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate?
The InChIKey is OTDJLVBLGYQYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-26(2,3)39-25(38)32-19(16-37)15-31-14-17-8-7-11-20(12-17)36-21(13-22(34-36)27(28,29)30)24-33-23(35-40-24)18-9-5-4-6-10-18/h4-13,16,19,31H,14-15H2,1-3H3,(H,32,38).
What are the key properties of tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate has a molecular weight of 556.55 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-3-[[3-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 91485422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).