N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide

C25H21F3N8O3 — CID 70998914

About N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide

N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide (PubChem CID 70998914) has the molecular formula C25H21F3N8O3 and a molecular weight of 538.49 g/mol. Its IUPAC name is N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide
• PubChem CID: 70998914
• Molecular Formula: C25H21F3N8O3
• Molecular Weight: 538.49 g/mol
• Exact Mass: 538.17
• IUPAC Name: N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)n2)cc1-c1cnc(NC(=O)CN(C)C)o1
• InChI: InChI=1S/C25H21F3N8O3/c1-14-4-5-15(6-18(14)19-10-30-24(39-19)34-22(37)12-35(2)3)23(38)33-21-8-17(7-20(32-21)25(26,27)28)36-11-16(9-29)31-13-36/h4-8,10-11,13H,12H2,1-3H3,(H,30,34,37)(H,32,33,38)
• InChIKey: VNXQEMZDNGZFNP-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 141.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide?

The IUPAC name of N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide (CID 70998914) is N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide.

What is the SMILES notation for N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide?

The canonical SMILES for N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)n2)cc1-c1cnc(NC(=O)CN(C)C)o1.

What is the InChIKey of N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide?

The InChIKey is VNXQEMZDNGZFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N8O3/c1-14-4-5-15(6-18(14)19-10-30-24(39-19)34-22(37)12-35(2)3)23(38)33-21-8-17(7-20(32-21)25(26,27)28)36-11-16(9-29)31-13-36/h4-8,10-11,13H,12H2,1-3H3,(H,30,34,37)(H,32,33,38).

What are the key properties of N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide?

N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide has a molecular weight of 538.49 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 70998914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).