N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide

C21H15Cl3F6N2O3 — CID 86718271

About N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide

N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 86718271) has the molecular formula C21H15Cl3F6N2O3 and a molecular weight of 563.71 g/mol. Its IUPAC name is N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 86718271
• Molecular Formula: C21H15Cl3F6N2O3
• Molecular Weight: 563.71 g/mol
• Exact Mass: 562.01
• IUPAC Name: N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CCC(=O)NCc1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
• InChI: InChI=1S/C21H15Cl3F6N2O3/c1-2-16(33)31-8-10-3-4-12(7-13(10)20(25,26)27)32-9-19(21(28,29)30,35-18(32)34)11-5-14(22)17(24)15(23)6-11/h3-7H,2,8-9H2,1H3,(H,31,33)
• InChIKey: NVXWNGNQXAAJQN-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.71
LogP ≤ 5	7.11
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-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (CID 86718271) is N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is CCC(=O)NCc1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F.

What is the InChIKey of N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is NVXWNGNQXAAJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3F6N2O3/c1-2-16(33)31-8-10-3-4-12(7-13(10)20(25,26)27)32-9-19(21(28,29)30,35-18(32)34)11-5-14(22)17(24)15(23)6-11/h3-7H,2,8-9H2,1H3,(H,31,33).

What are the key properties of N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?

N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 563.71 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-oxo-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 86718271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).