2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide

C22H32F3N3O7 — CID 146057250

About 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide

2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide (PubChem CID 146057250) has the molecular formula C22H32F3N3O7 and a molecular weight of 507.51 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide
• PubChem CID: 146057250
• Molecular Formula: C22H32F3N3O7
• Molecular Weight: 507.51 g/mol
• Exact Mass: 507.22
• IUPAC Name: 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide
• SMILES: COc1cc(C(=O)N(CCC(=O)N2CCNCC2)C(C)C)cc(OC)c1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H31N3O5.C2HF3O2/c1-14(2)23(9-6-18(24)22-10-7-21-8-11-22)20(25)15-12-16(26-3)19(28-5)17(13-15)27-4;3-2(4,5)1(6)7/h12-14,21H,6-11H2,1-5H3;(H,6,7)
• InChIKey: UZKVFYJFMZUHCK-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.51
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide?

The IUPAC name of 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide (CID 146057250) is 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide.

What is the SMILES notation for 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide?

The canonical SMILES for 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide is COc1cc(C(=O)N(CCC(=O)N2CCNCC2)C(C)C)cc(OC)c1OC.O=C(O)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide?

The InChIKey is UZKVFYJFMZUHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5.C2HF3O2/c1-14(2)23(9-6-18(24)22-10-7-21-8-11-22)20(25)15-12-16(26-3)19(28-5)17(13-15)27-4;3-2(4,5)1(6)7/h12-14,21H,6-11H2,1-5H3;(H,6,7).

What are the key properties of 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide?

2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide has a molecular weight of 507.51 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroacetic acid;3,4,5-trimethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 146057250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).