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

C21H15Cl4F3N2O2 — CID 53477196

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

N-[[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 53477196) has the molecular formula C21H15Cl4F3N2O2 and a molecular weight of 526.17 g/mol. Its IUPAC name is N-[[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
• PubChem CID: 53477196
• Molecular Formula: C21H15Cl4F3N2O2
• Molecular Weight: 526.17 g/mol
• Exact Mass: 523.98
• IUPAC Name: N-[[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
• SMILES: O=C(NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1Cl)C1CC1
• InChI: InChI=1S/C21H15Cl4F3N2O2/c22-14-4-3-11(5-12(14)9-29-19(31)10-1-2-10)17-8-20(32-30-17,21(26,27)28)13-6-15(23)18(25)16(24)7-13/h3-7,10H,1-2,8-9H2,(H,29,31)
• InChIKey: OHVFEHAAFSITCF-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.17
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide (CID 53477196) is N-[[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide is O=C(NCc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1Cl)C1CC1.

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

The InChIKey is OHVFEHAAFSITCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl4F3N2O2/c22-14-4-3-11(5-12(14)9-29-19(31)10-1-2-10)17-8-20(32-30-17,21(26,27)28)13-6-15(23)18(25)16(24)7-13/h3-7,10H,1-2,8-9H2,(H,29,31).

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

N-[[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 526.17 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 53477196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).