5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C26H28F3N5O4 — CID 156561081

IUPAC5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=CC(=O)N(C)CCOc1cnccc1-c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N5O4/c1-6-21(35)34(5)11-12-37-20-15-30-10-9-18(20)16-7-8-17(19(13-16)26(27,28)29)14-31-23(36)22-32-24(38-33-22)25(2,3)4/h6-10,13,15H,1,11-12,14H2,2-5H3,(H,31,36)
InChIKeyDLUBYFSSNWLTEC-UHFFFAOYSA-N
MW531.54 g/mol
LogP4.40
Rot. Bonds9

About 5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 156561081) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID156561081
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC Name5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESC=CC(=O)N(C)CCOc1cnccc1-c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C(F)(F)F)c1
InChIInChI=1S/C26H28F3N5O4/c1-6-21(35)34(5)11-12-37-20-15-30-10-9-18(20)16-7-8-17(19(13-16)26(27,28)29)14-31-23(36)22-32-24(38-33-22)25(2,3)4/h6-10,13,15H,1,11-12,14H2,2-5H3,(H,31,36)
InChIKeyDLUBYFSSNWLTEC-UHFFFAOYSA-N
XLogP4.40
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 156561081) is 5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is C=CC(=O)N(C)CCOc1cnccc1-c1ccc(CNC(=O)c2noc(C(C)(C)C)n2)c(C(F)(F)F)c1.
What is the InChIKey of 5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is DLUBYFSSNWLTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-6-21(35)34(5)11-12-37-20-15-30-10-9-18(20)16-7-8-17(19(13-16)26(27,28)29)14-31-23(36)22-32-24(38-33-22)25(2,3)4/h6-10,13,15H,1,11-12,14H2,2-5H3,(H,31,36).
What are the key properties of 5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[3-[2-[methyl(prop-2-enoyl)amino]ethoxy]-4-pyridinyl]-2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 156561081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).