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

C26H25Cl2F3N2O4 — CID 161177322

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

4-[2-[3,5-dichloro-2-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 161177322) has the molecular formula C26H25Cl2F3N2O4 and a molecular weight of 557.40 g/mol. Its IUPAC name is 4-[2-[3,5-dichloro-2-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161177322
• Molecular Formula: C26H25Cl2F3N2O4
• Molecular Weight: 557.40 g/mol
• Exact Mass: 556.11
• IUPAC Name: 4-[2-[3,5-dichloro-2-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: C[C@H](c1ccccc1)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1.O=CC(F)(F)F
• InChI: InChI=1S/C24H24Cl2N2O3.C2HF3O/c1-16(18-6-4-3-5-7-18)27(2)15-22-20(25)14-21(26)23(29)28(22)13-12-17-8-10-19(11-9-17)24(30)31;3-2(4,5)1-6/h3-11,14,16H,12-13,15H2,1-2H3,(H,30,31);1H/t16-;/m1./s1
• InChIKey: URZGXXPLSDIQFU-PKLMIRHRSA-N
• XLogP: 6.04
• TPSA: 79.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.40
LogP ≤ 5	6.04
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-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 4-[2-[3,5-dichloro-2-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde (CID 161177322) is 4-[2-[3,5-dichloro-2-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for 4-[2-[3,5-dichloro-2-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde is C[C@H](c1ccccc1)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-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is URZGXXPLSDIQFU-PKLMIRHRSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3.C2HF3O/c1-16(18-6-4-3-5-7-18)27(2)15-22-20(25)14-21(26)23(29)28(22)13-12-17-8-10-19(11-9-17)24(30)31;3-2(4,5)1-6/h3-11,14,16H,12-13,15H2,1-2H3,(H,30,31);1H/t16-;/m1./s1.

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

4-[2-[3,5-dichloro-2-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 557.40 g/mol, XLogP of 6.04, 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-[[methyl-[(1R)-1-phenylethyl]amino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161177322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).