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

C24H23Cl2FN2O3 — CID 58215986

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

4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (PubChem CID 58215986) has the molecular formula C24H23Cl2FN2O3 and a molecular weight of 477.36 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.

Molecular Properties

• Compound Name: 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 58215986
• Molecular Formula: C24H23Cl2FN2O3
• Molecular Weight: 477.36 g/mol
• Exact Mass: 476.11
• IUPAC Name: 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid
• SMILES: CC(c1ccc(F)cc1)N(C)Cc1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H23Cl2FN2O3/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/h3-10,13,15H,11-12,14H2,1-2H3,(H,31,32)
• InChIKey: VZEMWKOPVAHRRM-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.36
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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?

The IUPAC name of 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid (CID 58215986) is 4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid.

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?

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

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

The InChIKey is VZEMWKOPVAHRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2FN2O3/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/h3-10,13,15H,11-12,14H2,1-2H3,(H,31,32).

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?

4-[2-[3,5-dichloro-2-[[1-(4-fluorophenyl)ethyl-methylamino]methyl]-6-oxo-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 477.36 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 58215986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).