3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C28H27F3N4O4 — CID 44524328

About 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524328) has the molecular formula C28H27F3N4O4 and a molecular weight of 540.54 g/mol. Its IUPAC name is 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524328
• Molecular Formula: C28H27F3N4O4
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.20
• IUPAC Name: 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26N4O2.C2HF3O2/c1-32-25-9-8-21(15-23(25)18-30-12-10-28-11-13-30)20-5-3-7-24(16-20)29-26(31)22-6-2-4-19(14-22)17-27;3-2(4,5)1(6)7/h2-9,14-16,28H,10-13,18H2,1H3,(H,29,31);(H,6,7)
• InChIKey: MZKNUFKDFKAFMR-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 114.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524328) is 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCNCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MZKNUFKDFKAFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2.C2HF3O2/c1-32-25-9-8-21(15-23(25)18-30-12-10-28-11-13-30)20-5-3-7-24(16-20)29-26(31)22-6-2-4-19(14-22)17-27;3-2(4,5)1(6)7/h2-9,14-16,28H,10-13,18H2,1H3,(H,29,31);(H,6,7).

What are the key properties of 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).