4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid

C27H19ClF2N2O4 — CID 118542479

About 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid

4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 118542479) has the molecular formula C27H19ClF2N2O4 and a molecular weight of 508.91 g/mol. Its IUPAC name is 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
• PubChem CID: 118542479
• Molecular Formula: C27H19ClF2N2O4
• Molecular Weight: 508.91 g/mol
• Exact Mass: 508.10
• IUPAC Name: 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C27H19ClF2N2O4/c28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h1-13,15,20H,14H2,(H,31,33)(H,34,35)/t20-/m0/s1
• InChIKey: XKFNAKACSRLZKU-FQEVSTJZSA-N
• XLogP: 5.58
• TPSA: 93.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.91
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid (CID 118542479) is 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1.

What is the InChIKey of 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?

The InChIKey is XKFNAKACSRLZKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H19ClF2N2O4/c28-21-11-12-22(29)24(25(21)30)18-8-13-23(32(36)15-18)20(14-16-4-2-1-3-5-16)26(33)31-19-9-6-17(7-10-19)27(34)35/h1-13,15,20H,14H2,(H,31,33)(H,34,35)/t20-/m0/s1.

What are the key properties of 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid?

4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 508.91 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 118542479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).