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

C24H19F3N4O2 — CID 21110144

IUPAC5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)C(C(=O)N(C)C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O2/c1-14-19(13-29)20(16-9-7-15(12-28)8-10-16)21(22(32)30(2)3)23(33)31(14)18-6-4-5-17(11-18)24(25,26)27/h4-11,20-21H,1-3H3
InChIKeyLNRHVKXLUVNLBI-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.21
Rot. Bonds3

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

5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 21110144) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
PubChem CID21110144
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C#N)C(c2ccc(C#N)cc2)C(C(=O)N(C)C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H19F3N4O2/c1-14-19(13-29)20(16-9-7-15(12-28)8-10-16)21(22(32)30(2)3)23(33)31(14)18-6-4-5-17(11-18)24(25,26)27/h4-11,20-21H,1-3H3
InChIKeyLNRHVKXLUVNLBI-UHFFFAOYSA-N
XLogP4.21
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of 5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 21110144) is 5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is CC1=C(C#N)C(c2ccc(C#N)cc2)C(C(=O)N(C)C)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The InChIKey is LNRHVKXLUVNLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c1-14-19(13-29)20(16-9-7-15(12-28)8-10-16)21(22(32)30(2)3)23(33)31(14)18-6-4-5-17(11-18)24(25,26)27/h4-11,20-21H,1-3H3.
What are the key properties of 5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(4-cyanophenyl)-N,N,6-trimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 21110144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).