5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

C23H18F3N5O2 — CID 67559501

About 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 67559501) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• PubChem CID: 67559501
• Molecular Formula: C23H18F3N5O2
• Molecular Weight: 453.42 g/mol
• Exact Mass: 453.14
• IUPAC Name: 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• SMILES: CCNC(=O)C1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C#N)C1c1ccc(C#N)nc1
• InChI: InChI=1S/C23H18F3N5O2/c1-3-29-21(32)20-19(14-7-8-16(10-27)30-12-14)18(11-28)13(2)31(22(20)33)17-6-4-5-15(9-17)23(24,25)26/h4-9,12,19-20H,3H2,1-2H3,(H,29,32)
• InChIKey: OMPITQQMFLKNRC-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.42
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The IUPAC name of 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 67559501) is 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The canonical SMILES for 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is CCNC(=O)C1C(=O)N(c2cccc(C(F)(F)F)c2)C(C)=C(C#N)C1c1ccc(C#N)nc1.

What is the InChIKey of 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The InChIKey is OMPITQQMFLKNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-3-29-21(32)20-19(14-7-8-16(10-27)30-12-14)18(11-28)13(2)31(22(20)33)17-6-4-5-15(9-17)23(24,25)26/h4-9,12,19-20H,3H2,1-2H3,(H,29,32).

What are the key properties of 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 453.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-4-(6-cyano-3-pyridinyl)-N-ethyl-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 67559501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).