7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid

C28H22ClF2N3O6 — CID 25242975

About 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid

7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid (PubChem CID 25242975) has the molecular formula C28H22ClF2N3O6 and a molecular weight of 569.95 g/mol. Its IUPAC name is 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 25242975
• Molecular Formula: C28H22ClF2N3O6
• Molecular Weight: 569.95 g/mol
• Exact Mass: 569.12
• IUPAC Name: 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid
• SMILES: Cc1c(N2CCC(O)(c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12
• InChI: InChI=1S/C28H22ClF2N3O6/c1-15-24-19(26(35)20(27(36)37)14-33(24)22-7-6-18(30)12-21(22)31)13-23(34(39)40)25(15)32-10-8-28(38,9-11-32)16-2-4-17(29)5-3-16/h2-7,12-14,38H,8-11H2,1H3,(H,36,37)
• InChIKey: PBGYNKFYQJHUML-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 125.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.95
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid (CID 25242975) is 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid is Cc1c(N2CCC(O)(c3ccc(Cl)cc3)CC2)c([N+](=O)[O-])cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12.

What is the InChIKey of 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is PBGYNKFYQJHUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N3O6/c1-15-24-19(26(35)20(27(36)37)14-33(24)22-7-6-18(30)12-21(22)31)13-23(34(39)40)25(15)32-10-8-28(38,9-11-32)16-2-4-17(29)5-3-16/h2-7,12-14,38H,8-11H2,1H3,(H,36,37).

What are the key properties of 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid?

7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 569.95 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(2,4-difluorophenyl)-8-methyl-6-nitro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 25242975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).