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

C27H19ClF2N2O4 — CID 118542479

IUPAC4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=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
InChIKeyXKFNAKACSRLZKU-FQEVSTJZSA-N
MW508.91 g/mol
LogP5.58
Rot. Bonds7

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 Name4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
PubChem CID118542479
Molecular FormulaC27H19ClF2N2O4
Molecular Weight508.91 g/mol
Exact Mass508.10
IUPAC Name4-[[(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-1-ium-2-yl]-3-phenylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=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
InChIKeyXKFNAKACSRLZKU-FQEVSTJZSA-N
XLogP5.58
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.91
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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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).