3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide

C22H26Cl3N5O3 — CID 59541764

About 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide

3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide (PubChem CID 59541764) has the molecular formula C22H26Cl3N5O3 and a molecular weight of 514.84 g/mol. Its IUPAC name is 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide
• PubChem CID: 59541764
• Molecular Formula: C22H26Cl3N5O3
• Molecular Weight: 514.84 g/mol
• Exact Mass: 513.11
• IUPAC Name: 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide
• SMILES: Cc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4noc(C(Cl)(Cl)Cl)n4)CC3)C2)c1
• InChI: InChI=1S/C22H26Cl3N5O3/c1-13-3-2-4-15(9-13)20(32)26-10-18(31)27-16-11-30(12-16)17-7-5-14(6-8-17)19-28-21(33-29-19)22(23,24)25/h2-4,9,14,16-17H,5-8,10-12H2,1H3,(H,26,32)(H,27,31)
• InChIKey: WDSLKUMVNMZZRQ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 100.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.84
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide?

The IUPAC name of 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide (CID 59541764) is 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide.

What is the SMILES notation for 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide?

The canonical SMILES for 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide is Cc1cccc(C(=O)NCC(=O)NC2CN(C3CCC(c4noc(C(Cl)(Cl)Cl)n4)CC3)C2)c1.

What is the InChIKey of 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide?

The InChIKey is WDSLKUMVNMZZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl3N5O3/c1-13-3-2-4-15(9-13)20(32)26-10-18(31)27-16-11-30(12-16)17-7-5-14(6-8-17)19-28-21(33-29-19)22(23,24)25/h2-4,9,14,16-17H,5-8,10-12H2,1H3,(H,26,32)(H,27,31).

What are the key properties of 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide?

3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide has a molecular weight of 514.84 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2-oxo-2-[[1-[4-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]cyclohexyl]azetidin-3-yl]amino]ethyl]benzamide is sourced from PubChem (CID 59541764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).