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

C13H12F3N3O3 — CID 6472271

IUPACN-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOCCNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H12F3N3O3/c1-21-6-5-17-11(20)12-18-10(19-22-12)8-3-2-4-9(7-8)13(14,15)16/h2-4,7H,5-6H2,1H3,(H,17,20)
InChIKeyLBFXRGUPIQRTFA-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.13
Rot. Bonds5

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

N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 6472271) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID6472271
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC NameN-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOCCNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C13H12F3N3O3/c1-21-6-5-17-11(20)12-18-10(19-22-12)8-3-2-4-9(7-8)13(14,15)16/h2-4,7H,5-6H2,1H3,(H,17,20)
InChIKeyLBFXRGUPIQRTFA-UHFFFAOYSA-N
XLogP2.13
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6471602
3-(3-chlorophenyl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083705
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
N-(2-methoxyethyl)-5-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
CID 134800055
diethyl-[2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carbonyl]amino]ethyl]azanium
CID 7343077
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-(furan-2-carbonylamino)propanoate
CID 55494441
N-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]furan-2-carboxamide
CID 83278485
N-(3-ethoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756276
N-(3-methoxypropyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 9120331
N-(3-propan-2-yloxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756287
N-(2-methoxyethyl)-3-(2-piperidin-1-yl-4-pyridinyl)-1,2,4-oxadiazole-5-carboxamide
CID 53175171
N-(2-ethoxyethyl)-3-methyl-5-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 46097083

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 6472271) is N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide is COCCNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is LBFXRGUPIQRTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-21-6-5-17-11(20)12-18-10(19-22-12)8-3-2-4-9(7-8)13(14,15)16/h2-4,7H,5-6H2,1H3,(H,17,20).
What are the key properties of N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 315.25 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 6472271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).