2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C20H19F3N6O4 — CID 55634384

About 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 55634384) has the molecular formula C20H19F3N6O4 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 55634384
• Molecular Formula: C20H19F3N6O4
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.14
• IUPAC Name: 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
• SMILES: Cn1ccnc1C(O)(CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N6O4/c1-27-5-4-25-18(27)19(31,20(21,22)23)11-15(30)28-6-8-29(9-7-28)17-13(12-24)26-16(33-17)14-3-2-10-32-14/h2-5,10,31H,6-9,11H2,1H3
• InChIKey: MAULPLYDNTVUEI-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 124.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 55634384) is 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is Cn1ccnc1C(O)(CC(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1)C(F)(F)F.

What is the InChIKey of 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

The InChIKey is MAULPLYDNTVUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O4/c1-27-5-4-25-18(27)19(31,20(21,22)23)11-15(30)28-6-8-29(9-7-28)17-13(12-24)26-16(33-17)14-3-2-10-32-14/h2-5,10,31H,6-9,11H2,1H3.

What are the key properties of 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?

2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 464.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-yl)-5-[4-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55634384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).