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

C26H24F3N5O2 — CID 58638600

IUPAC4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)NCCN(C)C)C1c1ccc(C#N)cc1
InChIInChI=1S/C26H24F3N5O2/c1-16-23(31-2)21(18-10-8-17(15-30)9-11-18)22(24(35)32-12-13-33(3)4)25(36)34(16)20-7-5-6-19(14-20)26(27,28)29/h5-11,14,21-22H,12-13H2,1,3-4H3,(H,32,35)
InChIKeyOJYMWANJTAVUGW-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.15
Rot. Bonds6

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

4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 58638600) has the molecular formula C26H24F3N5O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
PubChem CID58638600
Molecular FormulaC26H24F3N5O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
SMILES[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)NCCN(C)C)C1c1ccc(C#N)cc1
InChIInChI=1S/C26H24F3N5O2/c1-16-23(31-2)21(18-10-8-17(15-30)9-11-18)22(24(35)32-12-13-33(3)4)25(36)34(16)20-7-5-6-19(14-20)26(27,28)29/h5-11,14,21-22H,12-13H2,1,3-4H3,(H,32,35)
InChIKeyOJYMWANJTAVUGW-UHFFFAOYSA-N
XLogP4.15
TPSA80.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 58638600) is 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C(C(=O)NCCN(C)C)C1c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The InChIKey is OJYMWANJTAVUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2/c1-16-23(31-2)21(18-10-8-17(15-30)9-11-18)22(24(35)32-12-13-33(3)4)25(36)34(16)20-7-5-6-19(14-20)26(27,28)29/h5-11,14,21-22H,12-13H2,1,3-4H3,(H,32,35).
What are the key properties of 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 58638600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).