1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide

C21H17ClF3N3O3 — CID 155768530

About 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide

1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 155768530) has the molecular formula C21H17ClF3N3O3 and a molecular weight of 451.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
• PubChem CID: 155768530
• Molecular Formula: C21H17ClF3N3O3
• Molecular Weight: 451.83 g/mol
• Exact Mass: 451.09
• IUPAC Name: 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
• SMILES: CON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C1(c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C21H17ClF3N3O3/c1-30-28(19(29)20(9-10-20)15-3-2-4-16(22)11-15)12-13-5-7-14(8-6-13)17-26-18(31-27-17)21(23,24)25/h2-8,11H,9-10,12H2,1H3
• InChIKey: CSMNSYXWRYLXJW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.83
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide (CID 155768530) is 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide is CON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C1(c2cccc(Cl)c2)CC1.

What is the InChIKey of 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide?

The InChIKey is CSMNSYXWRYLXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3/c1-30-28(19(29)20(9-10-20)15-3-2-4-16(22)11-15)12-13-5-7-14(8-6-13)17-26-18(31-27-17)21(23,24)25/h2-8,11H,9-10,12H2,1H3.

What are the key properties of 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide?

1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 451.83 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 155768530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).