4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid

C29H28ClF3N2O5 — CID 134262167

About 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid (PubChem CID 134262167) has the molecular formula C29H28ClF3N2O5 and a molecular weight of 577.00 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid
• PubChem CID: 134262167
• Molecular Formula: C29H28ClF3N2O5
• Molecular Weight: 577.00 g/mol
• Exact Mass: 576.16
• IUPAC Name: 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid
• SMILES: CC1(O)CCC(CC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])CC1
• InChI: InChI=1S/C29H28ClF3N2O5/c1-29(39)12-10-16(11-13-29)14-21(27(36)34-19-5-2-17(3-6-19)28(37)38)23-9-4-18(15-35(23)40)24-20(26(32)33)7-8-22(30)25(24)31/h2-9,15-16,21,26,39H,10-14H2,1H3,(H,34,36)(H,37,38)
• InChIKey: ZWADCLCEAFKXOC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.00
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid (CID 134262167) is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid is CC1(O)CCC(CC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])CC1.

What is the InChIKey of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid?

The InChIKey is ZWADCLCEAFKXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N2O5/c1-29(39)12-10-16(11-13-29)14-21(27(36)34-19-5-2-17(3-6-19)28(37)38)23-9-4-18(15-35(23)40)24-20(26(32)33)7-8-22(30)25(24)31/h2-9,15-16,21,26,39H,10-14H2,1H3,(H,34,36)(H,37,38).

What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid?

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid has a molecular weight of 577.00 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-hydroxy-4-methylcyclohexyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134262167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).