1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide

C21H16Cl4F3N3O2 — CID 66549426

About 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide

1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide (PubChem CID 66549426) has the molecular formula C21H16Cl4F3N3O2 and a molecular weight of 541.18 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide
• PubChem CID: 66549426
• Molecular Formula: C21H16Cl4F3N3O2
• Molecular Weight: 541.18 g/mol
• Exact Mass: 538.99
• IUPAC Name: 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide
• SMILES: CNC(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2Cl)C1
• InChI: InChI=1S/C21H16Cl4F3N3O2/c1-29-19(32)11-8-31(9-11)17-3-2-10(4-13(17)22)16-7-20(33-30-16,21(26,27)28)12-5-14(23)18(25)15(24)6-12/h2-6,11H,7-9H2,1H3,(H,29,32)
• InChIKey: LTJUZGVZLWUAJS-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.18
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide?

The IUPAC name of 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide (CID 66549426) is 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide.

What is the SMILES notation for 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide?

The canonical SMILES for 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide is CNC(=O)C1CN(c2ccc(C3=NOC(c4cc(Cl)c(Cl)c(Cl)c4)(C(F)(F)F)C3)cc2Cl)C1.

What is the InChIKey of 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide?

The InChIKey is LTJUZGVZLWUAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl4F3N3O2/c1-29-19(32)11-8-31(9-11)17-3-2-10(4-13(17)22)16-7-20(33-30-16,21(26,27)28)12-5-14(23)18(25)15(24)6-12/h2-6,11H,7-9H2,1H3,(H,29,32).

What are the key properties of 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide?

1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide has a molecular weight of 541.18 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 66549426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).