2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide

C15H16Cl3N3O3 — CID 2991324

IUPAC2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(-c2noc(CN(C(=O)C(Cl)(Cl)Cl)C(C)C)n2)cc1
InChIInChI=1S/C15H16Cl3N3O3/c1-9(2)21(14(22)15(16,17)18)8-12-19-13(20-24-12)10-4-6-11(23-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyWUJWPTYLHDJFSW-UHFFFAOYSA-N
MW392.67 g/mol
LogP3.85
Rot. Bonds5

About 2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide

2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide (PubChem CID 2991324) has the molecular formula C15H16Cl3N3O3 and a molecular weight of 392.67 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
PubChem CID2991324
Molecular FormulaC15H16Cl3N3O3
Molecular Weight392.67 g/mol
Exact Mass391.03
IUPAC Name2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
SMILESCOc1ccc(-c2noc(CN(C(=O)C(Cl)(Cl)Cl)C(C)C)n2)cc1
InChIInChI=1S/C15H16Cl3N3O3/c1-9(2)21(14(22)15(16,17)18)8-12-19-13(20-24-12)10-4-6-11(23-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKeyWUJWPTYLHDJFSW-UHFFFAOYSA-N
XLogP3.85
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.67
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2997308
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 2990719
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-diphenyl-N-propan-2-ylacetamide
CID 2990393
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylacetamide
CID 2986501
3,4-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164333
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1-propan-2-ylurea
CID 17275377
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-N-propan-2-ylbenzamide
CID 17358753
2,3-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164402
3-(4-fluorophenyl)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 17275378
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,4-dimethoxy-N-propan-2-ylbenzamide
CID 3164331
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 6485217
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 6494708

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
The IUPAC name of 2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide (CID 2991324) is 2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide is COc1ccc(-c2noc(CN(C(=O)C(Cl)(Cl)Cl)C(C)C)n2)cc1.
What is the InChIKey of 2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
The InChIKey is WUJWPTYLHDJFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3N3O3/c1-9(2)21(14(22)15(16,17)18)8-12-19-13(20-24-12)10-4-6-11(23-3)7-5-10/h4-7,9H,8H2,1-3H3.
What are the key properties of 2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide?
2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide has a molecular weight of 392.67 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 2991324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).