3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide

C27H22F5N3O2 — CID 146456320

About 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide

3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide (PubChem CID 146456320) has the molecular formula C27H22F5N3O2 and a molecular weight of 515.48 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide
• PubChem CID: 146456320
• Molecular Formula: C27H22F5N3O2
• Molecular Weight: 515.48 g/mol
• Exact Mass: 515.16
• IUPAC Name: 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide
• SMILES: [H]/N=c1\occn1Cc1cc(C(=O)N[C@@H](c2ccc(F)c(C)c2)C(F)(F)F)cc(-c2ccc(F)cc2C)c1
• InChI: InChI=1S/C27H22F5N3O2/c1-15-10-21(28)4-5-22(15)19-11-17(14-35-7-8-37-26(35)33)12-20(13-19)25(36)34-24(27(30,31)32)18-3-6-23(29)16(2)9-18/h3-13,24,33H,14H2,1-2H3,(H,34,36)/b33-26-/t24-/m0/s1
• InChIKey: DDSUAKREFLBEDR-LYBAZNBHSA-N
• XLogP: 6.20
• TPSA: 71.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide (CID 146456320) is 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide.

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

The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide is [H]/N=c1\occn1Cc1cc(C(=O)N[C@@H](c2ccc(F)c(C)c2)C(F)(F)F)cc(-c2ccc(F)cc2C)c1.

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

The InChIKey is DDSUAKREFLBEDR-LYBAZNBHSA-N. The full InChI is InChI=1S/C27H22F5N3O2/c1-15-10-21(28)4-5-22(15)19-11-17(14-35-7-8-37-26(35)33)12-20(13-19)25(36)34-24(27(30,31)32)18-3-6-23(29)16(2)9-18/h3-13,24,33H,14H2,1-2H3,(H,34,36)/b33-26-/t24-/m0/s1.

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

3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide has a molecular weight of 515.48 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-1,3-oxazol-3-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-(4-fluoro-3-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 146456320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).