3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C28H29ClF3N3O4 — CID 44524150

About 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524150) has the molecular formula C28H29ClF3N3O4 and a molecular weight of 564.00 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44524150
• Molecular Formula: C28H29ClF3N3O4
• Molecular Weight: 564.00 g/mol
• Exact Mass: 563.18
• IUPAC Name: 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN1CCN(C)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28ClN3O2.C2HF3O2/c1-29-12-14-30(15-13-29)18-22-16-20(8-11-25(22)32-2)19-6-9-24(10-7-19)28-26(31)21-4-3-5-23(27)17-21;3-2(4,5)1(6)7/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,31);(H,6,7)
• InChIKey: MSCQTMLISHBFHN-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.00
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524150) is 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN1CCN(C)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is MSCQTMLISHBFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2.C2HF3O2/c1-29-12-14-30(15-13-29)18-22-16-20(8-11-25(22)32-2)19-6-9-24(10-7-19)28-26(31)21-4-3-5-23(27)17-21;3-2(4,5)1(6)7/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,31);(H,6,7).

What are the key properties of 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.00 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).