5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid

C26H28F3N3O4 — CID 70426896

About 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid

5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70426896) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 70426896
• Molecular Formula: C26H28F3N3O4
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.20
• IUPAC Name: 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccnc2C(F)(F)F)C(C(=O)OCCCc2ccc(N(C)C)cc2)=C(C)N1
• InChI: InChI=1S/C26H28F3N3O4/c1-15-20(24(33)34)22(19-8-5-13-30-23(19)26(27,28)29)21(16(2)31-15)25(35)36-14-6-7-17-9-11-18(12-10-17)32(3)4/h5,8-13,22,31H,6-7,14H2,1-4H3,(H,33,34)
• InChIKey: JNNAOEXYYDAZOG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid (CID 70426896) is 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccnc2C(F)(F)F)C(C(=O)OCCCc2ccc(N(C)C)cc2)=C(C)N1.

What is the InChIKey of 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is JNNAOEXYYDAZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-15-20(24(33)34)22(19-8-5-13-30-23(19)26(27,28)29)21(16(2)31-15)25(35)36-14-6-7-17-9-11-18(12-10-17)32(3)4/h5,8-13,22,31H,6-7,14H2,1-4H3,(H,33,34).

What are the key properties of 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid?

5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 503.52 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(dimethylamino)phenyl]propoxycarbonyl]-2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70426896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).