4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid

C28H26ClF5N6O6 — CID 156807773

About 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid

4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 156807773) has the molecular formula C28H26ClF5N6O6 and a molecular weight of 673.00 g/mol. Its IUPAC name is 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 156807773
• Molecular Formula: C28H26ClF5N6O6
• Molecular Weight: 673.00 g/mol
• Exact Mass: 672.15
• IUPAC Name: 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid
• SMILES: CNc1ccc(C(=O)N2CCN(C=O)CC2)c(Cl)c1.Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H16ClN3O2.C13H9F2N3O2.C2HF3O2/c1-15-10-2-3-11(12(14)8-10)13(19)17-6-4-16(9-18)5-7-17;1-18-9(6-17-11(18)7-19)8-2-3-10(20-5-4-16)13(15)12(8)14;3-2(4,5)1(6)7/h2-3,8-9,15H,4-7H2,1H3;2-3,6-7H,5H2,1H3;(H,6,7)
• InChIKey: BPILHYYAPBCPBL-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 157.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.00
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid (CID 156807773) is 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid is CNc1ccc(C(=O)N2CCN(C=O)CC2)c(Cl)c1.Cn1c(-c2ccc(OCC#N)c(F)c2F)cnc1C=O.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is BPILHYYAPBCPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2.C13H9F2N3O2.C2HF3O2/c1-15-10-2-3-11(12(14)8-10)13(19)17-6-4-16(9-18)5-7-17;1-18-9(6-17-11(18)7-19)8-2-3-10(20-5-4-16)13(15)12(8)14;3-2(4,5)1(6)7/h2-3,8-9,15H,4-7H2,1H3;2-3,6-7H,5H2,1H3;(H,6,7).

What are the key properties of 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid?

4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 673.00 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-(methylamino)benzoyl]piperazine-1-carbaldehyde;2-[2,3-difluoro-4-(2-formyl-3-methylimidazol-4-yl)phenoxy]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156807773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).