2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)

C26H26ClF6N5O5 — CID 117077621

About 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)

2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077621) has the molecular formula C26H26ClF6N5O5 and a molecular weight of 637.97 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077621
• Molecular Formula: C26H26ClF6N5O5
• Molecular Weight: 637.97 g/mol
• Exact Mass: 637.15
• IUPAC Name: 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(c2cc(-c3cn[nH]c3)ccc2NC(=O)Cc2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24ClN5O.2C2HF3O2/c1-27-7-9-28(10-8-27)21-13-17(18-14-24-25-15-18)5-6-20(21)26-22(29)12-16-3-2-4-19(23)11-16;2*3-2(4,5)1(6)7/h2-6,11,13-15H,7-10,12H2,1H3,(H,24,25)(H,26,29);2*(H,6,7)
• InChIKey: AKTIVKTVUVIHGH-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 138.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.97
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 117077621) is 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) is CN1CCN(c2cc(-c3cn[nH]c3)ccc2NC(=O)Cc2cccc(Cl)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AKTIVKTVUVIHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O.2C2HF3O2/c1-27-7-9-28(10-8-27)21-13-17(18-14-24-25-15-18)5-6-20(21)26-22(29)12-16-3-2-4-19(23)11-16;2*3-2(4,5)1(6)7/h2-6,11,13-15H,7-10,12H2,1H3,(H,24,25)(H,26,29);2*(H,6,7).

What are the key properties of 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid)?

2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 637.97 g/mol, XLogP of 4.93, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-4-(1H-pyrazol-4-yl)phenyl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).