5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide

C18H18F3N5O4 — CID 162643239

IUPAC5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide
SMILESCN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2N)on1
InChIInChI=1S/C18H18F3N5O4/c1-26(2)16(27)13-9-11(29-24-13)4-3-7-28-14-6-5-10(8-12(14)22)15-23-17(30-25-15)18(19,20)21/h5-6,8-9H,3-4,7,22H2,1-2H3
InChIKeyQNWLVKPIKKVALP-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.04
Rot. Bonds7

About 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide

5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide (PubChem CID 162643239) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide
PubChem CID162643239
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide
SMILESCN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2N)on1
InChIInChI=1S/C18H18F3N5O4/c1-26(2)16(27)13-9-11(29-24-13)4-3-7-28-14-6-5-10(8-12(14)22)15-23-17(30-25-15)18(19,20)21/h5-6,8-9H,3-4,7,22H2,1-2H3
InChIKeyQNWLVKPIKKVALP-UHFFFAOYSA-N
XLogP3.04
TPSA120.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide (CID 162643239) is 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide is CN(C)C(=O)c1cc(CCCOc2ccc(-c3noc(C(F)(F)F)n3)cc2N)on1.
What is the InChIKey of 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide?
The InChIKey is QNWLVKPIKKVALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-26(2)16(27)13-9-11(29-24-13)4-3-7-28-14-6-5-10(8-12(14)22)15-23-17(30-25-15)18(19,20)21/h5-6,8-9H,3-4,7,22H2,1-2H3.
What are the key properties of 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide?
5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide has a molecular weight of 425.37 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-amino-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propyl]-N,N-dimethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162643239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).