4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

C25H19ClF4N2O4 — CID 134261902

About 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid

4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 134261902) has the molecular formula C25H19ClF4N2O4 and a molecular weight of 522.88 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
• PubChem CID: 134261902
• Molecular Formula: C25H19ClF4N2O4
• Molecular Weight: 522.88 g/mol
• Exact Mass: 522.10
• IUPAC Name: 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(-c3c(C(F)(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C25H19ClF4N2O4/c26-19-9-8-18(25(28,29)30)21(22(19)27)15-5-10-20(32(36)12-15)17(11-13-1-2-13)23(33)31-16-6-3-14(4-7-16)24(34)35/h3-10,12-13,17H,1-2,11H2,(H,31,33)(H,34,35)/t17-/m1/s1
• InChIKey: JTLBWMORCYFFNN-QGZVFWFLSA-N
• XLogP: 6.02
• 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	522.88
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 134261902) is 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(-c3c(C(F)(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.

What is the InChIKey of 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

The InChIKey is JTLBWMORCYFFNN-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H19ClF4N2O4/c26-19-9-8-18(25(28,29)30)21(22(19)27)15-5-10-20(32(36)12-15)17(11-13-1-2-13)23(33)31-16-6-3-14(4-7-16)24(34)35/h3-10,12-13,17H,1-2,11H2,(H,31,33)(H,34,35)/t17-/m1/s1.

What are the key properties of 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?

4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 522.88 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-2-[5-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 134261902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).