3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide

C27H25F3N2O3S — CID 123165941

About 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide

3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide (PubChem CID 123165941) has the molecular formula C27H25F3N2O3S and a molecular weight of 514.57 g/mol. Its IUPAC name is 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide
• PubChem CID: 123165941
• Molecular Formula: C27H25F3N2O3S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.15
• IUPAC Name: 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide
• SMILES: CC(C)(CNC(=O)c1cccc(-c2ccc(C(C)(O)C(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C27H25F3N2O3S/c1-26(2,21-14-35-24(32-21)16-7-9-19(28)10-8-16)15-31-23(33)18-6-4-5-17(13-18)20-11-12-22(36-20)27(3,34)25(29)30/h4-14,25,34H,15H2,1-3H3,(H,31,33)
• InChIKey: ZVOSYOBWRZMLIN-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide?

The IUPAC name of 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide (CID 123165941) is 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide.

What is the SMILES notation for 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide?

The canonical SMILES for 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide is CC(C)(CNC(=O)c1cccc(-c2ccc(C(C)(O)C(F)F)s2)c1)c1coc(-c2ccc(F)cc2)n1.

What is the InChIKey of 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide?

The InChIKey is ZVOSYOBWRZMLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O3S/c1-26(2,21-14-35-24(32-21)16-7-9-19(28)10-8-16)15-31-23(33)18-6-4-5-17(13-18)20-11-12-22(36-20)27(3,34)25(29)30/h4-14,25,34H,15H2,1-3H3,(H,31,33).

What are the key properties of 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide?

3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide has a molecular weight of 514.57 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(1,1-difluoro-2-hydroxypropan-2-yl)thiophen-2-yl]-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 123165941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).