4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde

C26H24Cl2F4N2O4 — CID 160912081

About 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde

4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 160912081) has the molecular formula C26H24Cl2F4N2O4 and a molecular weight of 575.39 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160912081
• Molecular Formula: C26H24Cl2F4N2O4
• Molecular Weight: 575.39 g/mol
• Exact Mass: 574.10
• IUPAC Name: 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: CC(c1ccc(F)cc1)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.O=CC(F)(F)F
• InChI: InChI=1S/C24H23Cl2FN2O3.C2HF3O/c1-15(17-7-9-19(27)10-8-17)28(2)14-22-20(25)13-21(26)23(30)29(22)12-11-16-3-5-18(6-4-16)24(31)32;3-2(4,5)1-6/h3-10,13,15H,11-12,14H2,1-2H3,(H,31,32);1H
• InChIKey: SQXOGZJCFKLWBQ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.39
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde (CID 160912081) is 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde is CC(c1ccc(F)cc1)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.O=CC(F)(F)F.

What is the InChIKey of 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is SQXOGZJCFKLWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2FN2O3.C2HF3O/c1-15(17-7-9-19(27)10-8-17)28(2)14-22-20(25)13-21(26)23(30)29(22)12-11-16-3-5-18(6-4-16)24(31)32;3-2(4,5)1-6/h3-10,13,15H,11-12,14H2,1-2H3,(H,31,32);1H.

What are the key properties of 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde?

4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 575.39 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160912081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).