sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate

C23H18F3N4NaO7S — CID 158237676

About sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate

sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate (PubChem CID 158237676) has the molecular formula C23H18F3N4NaO7S and a molecular weight of 574.47 g/mol. Its IUPAC name is sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate
• PubChem CID: 158237676
• Molecular Formula: C23H18F3N4NaO7S
• Molecular Weight: 574.47 g/mol
• Exact Mass: 574.07
• IUPAC Name: sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate
• SMILES: O=C(N[C@@H](C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1)c1c[nH]c2cc(CC(F)(F)F)ccc2c1=O.[Na+]
• InChI: InChI=1S/C23H19F3N4O7S.Na/c24-23(25,26)9-12-6-7-14-16(8-12)27-10-15(19(14)31)20(32)29-18(13-4-2-1-3-5-13)21(33)28-17-11-30(22(17)34)38(35,36)37;/h1-8,10,17-18H,9,11H2,(H,27,31)(H,28,33)(H,29,32)(H,35,36,37);/q;+1/p-1/t17?,18-;/m1./s1
• InChIKey: GFDXZYBKCJWVJR-MVFUPKDGSA-M
• XLogP: -2.10
• TPSA: 168.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.47
LogP ≤ 5	-2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate?

The IUPAC name of sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate (CID 158237676) is sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate.

What is the SMILES notation for sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate?

The canonical SMILES for sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate is O=C(N[C@@H](C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1)c1c[nH]c2cc(CC(F)(F)F)ccc2c1=O.[Na+].

What is the InChIKey of sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate?

The InChIKey is GFDXZYBKCJWVJR-MVFUPKDGSA-M. The full InChI is InChI=1S/C23H19F3N4O7S.Na/c24-23(25,26)9-12-6-7-14-16(8-12)27-10-15(19(14)31)20(32)29-18(13-4-2-1-3-5-13)21(33)28-17-11-30(22(17)34)38(35,36)37;/h1-8,10,17-18H,9,11H2,(H,27,31)(H,28,33)(H,29,32)(H,35,36,37);/q;+1/p-1/t17?,18-;/m1./s1.

What are the key properties of sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate?

sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate has a molecular weight of 574.47 g/mol, XLogP of -2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-oxo-3-[[(2R)-2-[[4-oxo-7-(2,2,2-trifluoroethyl)-1H-quinoline-3-carbonyl]amino]-2-phenylacetyl]amino]azetidine-1-sulfonate is sourced from PubChem (CID 158237676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).