N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide

C13H12F3N3O2 — CID 6471573

IUPACN-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H12F3N3O2/c1-7(2)17-11(20)12-18-10(19-21-12)8-4-3-5-9(6-8)13(14,15)16/h3-7H,1-2H3,(H,17,20)
InChIKeyCBOAEXMJUQAJHV-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.89
Rot. Bonds3

About N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide

N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 6471573) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID6471573
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC NameN-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)NC(=O)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H12F3N3O2/c1-7(2)17-11(20)12-18-10(19-21-12)8-4-3-5-9(6-8)13(14,15)16/h3-7H,1-2H3,(H,17,20)
InChIKeyCBOAEXMJUQAJHV-UHFFFAOYSA-N
XLogP2.89
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 6471573) is N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)NC(=O)c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is CBOAEXMJUQAJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-7(2)17-11(20)12-18-10(19-21-12)8-4-3-5-9(6-8)13(14,15)16/h3-7H,1-2H3,(H,17,20).
What are the key properties of N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 299.25 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 6471573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).