N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C21H20F4N4O2 — CID 71230915

About N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 71230915) has the molecular formula C21H20F4N4O2 and a molecular weight of 436.41 g/mol. Its IUPAC name is N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 71230915
• Molecular Formula: C21H20F4N4O2
• Molecular Weight: 436.41 g/mol
• Exact Mass: 436.15
• IUPAC Name: N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: CN(C)C[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F
• InChI: InChI=1S/C21H20F4N4O2/c1-29(2)12-15(10-13-6-4-3-5-7-13)26-19(30)16-9-8-14(11-17(16)22)18-27-20(31-28-18)21(23,24)25/h3-9,11,15H,10,12H2,1-2H3,(H,26,30)/t15-/m0/s1
• InChIKey: IIXGHCJWHUQEEN-HNNXBMFYSA-N
• XLogP: 3.80
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.41
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The IUPAC name of N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 71230915) is N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The canonical SMILES for N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is CN(C)C[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F.

What is the InChIKey of N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is IIXGHCJWHUQEEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20F4N4O2/c1-29(2)12-15(10-13-6-4-3-5-7-13)26-19(30)16-9-8-14(11-17(16)22)18-27-20(31-28-18)21(23,24)25/h3-9,11,15H,10,12H2,1-2H3,(H,26,30)/t15-/m0/s1.

What are the key properties of N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 436.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 71230915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).