sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate

C21H21F2N2NaO5 — CID 118113195

About sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate

sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate (PubChem CID 118113195) has the molecular formula C21H21F2N2NaO5 and a molecular weight of 442.39 g/mol. Its IUPAC name is sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate
• PubChem CID: 118113195
• Molecular Formula: C21H21F2N2NaO5
• Molecular Weight: 442.39 g/mol
• Exact Mass: 442.13
• IUPAC Name: sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate
• SMILES: O=C([O-])CNC(=O)C1=C(O)CCN(Cc2ccc(C3=CCC(F)(F)CC3)cc2)C1=O.[Na+]
• InChI: InChI=1S/C21H22F2N2O5.Na/c22-21(23)8-5-15(6-9-21)14-3-1-13(2-4-14)12-25-10-7-16(26)18(20(25)30)19(29)24-11-17(27)28;/h1-5,26H,6-12H2,(H,24,29)(H,27,28);/q;+1/p-1
• InChIKey: YHPPUSREYJVDEY-UHFFFAOYSA-M
• XLogP: -1.70
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.39
LogP ≤ 5	-1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate?

The IUPAC name of sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate (CID 118113195) is sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate.

What is the SMILES notation for sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate?

The canonical SMILES for sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate is O=C([O-])CNC(=O)C1=C(O)CCN(Cc2ccc(C3=CCC(F)(F)CC3)cc2)C1=O.[Na+].

What is the InChIKey of sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate?

The InChIKey is YHPPUSREYJVDEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22F2N2O5.Na/c22-21(23)8-5-15(6-9-21)14-3-1-13(2-4-14)12-25-10-7-16(26)18(20(25)30)19(29)24-11-17(27)28;/h1-5,26H,6-12H2,(H,24,29)(H,27,28);/q;+1/p-1.

What are the key properties of sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate?

sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate has a molecular weight of 442.39 g/mol, XLogP of -1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[[1-[[4-(4,4-difluorocyclohexen-1-yl)phenyl]methyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetate is sourced from PubChem (CID 118113195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).