4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid

C26H21F3N2O7 — CID 69353293

About 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid

4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 69353293) has the molecular formula C26H21F3N2O7 and a molecular weight of 530.46 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 69353293
• Molecular Formula: C26H21F3N2O7
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.13
• IUPAC Name: 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid
• SMILES: COC(=O)[C@@H](C)OC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)O)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C26H21F3N2O7/c1-13-19(25(36)38-14(2)24(35)37-3)20(16-9-7-15(12-30)8-10-16)21(23(33)34)22(32)31(13)18-6-4-5-17(11-18)26(27,28)29/h4-11,14,20-21H,1-3H3,(H,33,34)/t14-,20?,21?/m1/s1
• InChIKey: LYKGEOBNOJNCOR-OZJRSANCSA-N
• XLogP: 3.79
• TPSA: 134.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid (CID 69353293) is 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid is COC(=O)[C@@H](C)OC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)O)C1c1ccc(C#N)cc1.

What is the InChIKey of 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid?

The InChIKey is LYKGEOBNOJNCOR-OZJRSANCSA-N. The full InChI is InChI=1S/C26H21F3N2O7/c1-13-19(25(36)38-14(2)24(35)37-3)20(16-9-7-15(12-30)8-10-16)21(23(33)34)22(32)31(13)18-6-4-5-17(11-18)26(27,28)29/h4-11,14,20-21H,1-3H3,(H,33,34)/t14-,20?,21?/m1/s1.

What are the key properties of 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid?

4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 530.46 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyanophenyl)-5-[(2R)-1-methoxy-1-oxopropan-2-yl]oxycarbonyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 69353293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).