N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide

C29H26Cl2F3N3O3 — CID 53241298

About N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide

N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (PubChem CID 53241298) has the molecular formula C29H26Cl2F3N3O3 and a molecular weight of 592.45 g/mol. Its IUPAC name is N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
• PubChem CID: 53241298
• Molecular Formula: C29H26Cl2F3N3O3
• Molecular Weight: 592.45 g/mol
• Exact Mass: 591.13
• IUPAC Name: N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1CCN(Cc2ccccc2)O1
• InChI: InChI=1S/C29H26Cl2F3N3O3/c1-18-11-20(26-15-28(40-36-26,29(32,33)34)21-12-22(30)14-23(31)13-21)7-8-25(18)27(38)35-16-24-9-10-37(39-24)17-19-5-3-2-4-6-19/h2-8,11-14,24H,9-10,15-17H2,1H3,(H,35,38)
• InChIKey: KKLLTLFNVQJYQC-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.45
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?

The IUPAC name of N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (CID 53241298) is N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.

What is the SMILES notation for N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?

The canonical SMILES for N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC1CCN(Cc2ccccc2)O1.

What is the InChIKey of N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?

The InChIKey is KKLLTLFNVQJYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2F3N3O3/c1-18-11-20(26-15-28(40-36-26,29(32,33)34)21-12-22(30)14-23(31)13-21)7-8-25(18)27(38)35-16-24-9-10-37(39-24)17-19-5-3-2-4-6-19/h2-8,11-14,24H,9-10,15-17H2,1H3,(H,35,38).

What are the key properties of N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide?

N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide has a molecular weight of 592.45 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-benzyl-1,2-oxazolidin-5-yl)methyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 53241298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).