5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

C29H26F3N5O4 — CID 67558766

About 5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide

5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 67558766) has the molecular formula C29H26F3N5O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is 5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• PubChem CID: 67558766
• Molecular Formula: C29H26F3N5O4
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.19
• IUPAC Name: 5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C#N)C(c2ccc(C#N)cc2)C(C(=O)NCCC(=O)N2CCOCC2)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H26F3N5O4/c1-18-23(17-34)25(20-7-5-19(16-33)6-8-20)26(27(39)35-10-9-24(38)36-11-13-41-14-12-36)28(40)37(18)22-4-2-3-21(15-22)29(30,31)32/h2-8,15,25-26H,9-14H2,1H3,(H,35,39)
• InChIKey: IMIBRDQQPLINSH-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 126.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?

The IUPAC name of 5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 67558766) is 5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

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

The canonical SMILES for 5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is CC1=C(C#N)C(c2ccc(C#N)cc2)C(C(=O)NCCC(=O)N2CCOCC2)C(=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is IMIBRDQQPLINSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4/c1-18-23(17-34)25(20-7-5-19(16-33)6-8-20)26(27(39)35-10-9-24(38)36-11-13-41-14-12-36)28(40)37(18)22-4-2-3-21(15-22)29(30,31)32/h2-8,15,25-26H,9-14H2,1H3,(H,35,39).

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

5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 565.55 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-4-(4-cyanophenyl)-6-methyl-N-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 67558766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).