2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C28H23F4N5O4 — CID 18536046

About 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 18536046) has the molecular formula C28H23F4N5O4 and a molecular weight of 569.52 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 18536046
• Molecular Formula: C28H23F4N5O4
• Molecular Weight: 569.52 g/mol
• Exact Mass: 569.17
• IUPAC Name: 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H22FN5O2.C2HF3O2/c27-24-10-18(4-5-20(24)12-28)14-31-17-29-13-21(31)15-30-8-9-32(26(34)16-30)25-3-1-2-19-6-7-22(33)11-23(19)25;3-2(4,5)1(6)7/h1-7,10-11,13,17,33H,8-9,14-16H2;(H,6,7)
• InChIKey: YJIWPPWMIYEZKM-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 122.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 18536046) is 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is YJIWPPWMIYEZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2.C2HF3O2/c27-24-10-18(4-5-20(24)12-28)14-31-17-29-13-21(31)15-30-8-9-32(26(34)16-30)25-3-1-2-19-6-7-22(33)11-23(19)25;3-2(4,5)1(6)7/h1-7,10-11,13,17,33H,8-9,14-16H2;(H,6,7).

What are the key properties of 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 569.52 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18536046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).