N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide

C18H14F3N3O3 — CID 52944470

IUPACN-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1
InChIInChI=1S/C18H14F3N3O3/c1-10-7-11(2)9-13(8-10)22-16(25)17-23-15(24-27-17)12-3-5-14(6-4-12)26-18(19,20)21/h3-9H,1-2H3,(H,22,25)
InChIKeyMVGGMGIREUKECP-UHFFFAOYSA-N
MW377.32 g/mol
LogP4.50
Rot. Bonds4

About N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide

N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 52944470) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID52944470
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC NameN-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1
InChIInChI=1S/C18H14F3N3O3/c1-10-7-11(2)9-13(8-10)22-16(25)17-23-15(24-27-17)12-3-5-14(6-4-12)26-18(19,20)21/h3-9H,1-2H3,(H,22,25)
InChIKeyMVGGMGIREUKECP-UHFFFAOYSA-N
XLogP4.50
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 52944470) is N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc(C)cc(NC(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is MVGGMGIREUKECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-10-7-11(2)9-13(8-10)22-16(25)17-23-15(24-27-17)12-3-5-14(6-4-12)26-18(19,20)21/h3-9H,1-2H3,(H,22,25).
What are the key properties of N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide?
N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 377.32 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 52944470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).