3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

C25H25F4N5O2 — CID 146455714

About 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide

3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (PubChem CID 146455714) has the molecular formula C25H25F4N5O2 and a molecular weight of 503.50 g/mol. Its IUPAC name is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
• PubChem CID: 146455714
• Molecular Formula: C25H25F4N5O2
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.19
• IUPAC Name: 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide
• SMILES: [H]/N=C1\OCCN1Cc1cc(C(=O)NCc2ccc(F)c(C)c2)cc(-c2cn(CC)nc2C(F)(F)F)c1
• InChI: InChI=1S/C25H25F4N5O2/c1-3-34-14-20(22(32-34)25(27,28)29)18-9-17(13-33-6-7-36-24(33)30)10-19(11-18)23(35)31-12-16-4-5-21(26)15(2)8-16/h4-5,8-11,14,30H,3,6-7,12-13H2,1-2H3,(H,31,35)/b30-24-
• InChIKey: UGLDYEXYEKNIFG-KRUMMXJUSA-N
• XLogP: 4.73
• TPSA: 83.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide (CID 146455714) is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide.

What is the SMILES notation for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The canonical SMILES for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is [H]/N=C1\OCCN1Cc1cc(C(=O)NCc2ccc(F)c(C)c2)cc(-c2cn(CC)nc2C(F)(F)F)c1.

What is the InChIKey of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

The InChIKey is UGLDYEXYEKNIFG-KRUMMXJUSA-N. The full InChI is InChI=1S/C25H25F4N5O2/c1-3-34-14-20(22(32-34)25(27,28)29)18-9-17(13-33-6-7-36-24(33)30)10-19(11-18)23(35)31-12-16-4-5-21(26)15(2)8-16/h4-5,8-11,14,30H,3,6-7,12-13H2,1-2H3,(H,31,35)/b30-24-.

What are the key properties of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide?

3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide has a molecular weight of 503.50 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-[(2-imino-1,3-oxazolidin-3-yl)methyl]benzamide is sourced from PubChem (CID 146455714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).