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

C13H14F3N5O2 — CID 3162060

IUPAC4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)9-4-2-1-3-8(9)7-18-5-6-19-12(22)10-11(17)21-23-20-10/h1-4,18H,5-7H2,(H2,17,21)(H,19,22)
InChIKeyXDIMZBXBVHVWIC-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.19
Rot. Bonds6

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

4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 3162060) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID3162060
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)9-4-2-1-3-8(9)7-18-5-6-19-12(22)10-11(17)21-23-20-10/h1-4,18H,5-7H2,(H2,17,21)(H,19,22)
InChIKeyXDIMZBXBVHVWIC-UHFFFAOYSA-N
XLogP1.19
TPSA106.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-[(2-fluorobenzoyl)amino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 579737
4-amino-N-(diphenylmethyl)-1,2,5-oxadiazole-3-carboxamide
CID 1253418
4-amino-N-(2-phenylethyl)-1,2,5-oxadiazole-3-carboxamide
CID 1263391
4-Amino-N-(phenylmethyl)-1,2,5-oxadiazole-3-carboxamide
CID 723206
4-amino-N-[2-(benzylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 3157955
4-amino-N-{2-[(2-fluorobenzyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide
CID 1945816
4-amino-N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 2902963
4-amino-N-(4-chlorobenzyl)-1,2,5-oxadiazole-3-carboxamide
CID 822753
4-amino-N-{2-[(4-fluorobenzyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide
CID 2304316
US11919855, Name NUCC-0202755
CID 166031159
4-amino-N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 2975557
4-amino-N-[2-[(4-fluorobenzoyl)amino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 3118894

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 3162060) is 4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCNCc1ccccc1C(F)(F)F.
What is the InChIKey of 4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is XDIMZBXBVHVWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c14-13(15,16)9-4-2-1-3-8(9)7-18-5-6-19-12(22)10-11(17)21-23-20-10/h1-4,18H,5-7H2,(H2,17,21)(H,19,22).
What are the key properties of 4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 329.28 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[[2-(trifluoromethyl)phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 3162060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).