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

C28H24F3N5O3 — CID 58638574

IUPAC4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-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)NCCC(=O)NC2CC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C28H24F3N5O3/c1-16-25(33-2)23(18-8-6-17(15-32)7-9-18)24(26(38)34-13-12-22(37)35-20-10-11-20)27(39)36(16)21-5-3-4-19(14-21)28(29,30)31/h3-9,14,20,23-24H,10-13H2,1H3,(H,34,38)(H,35,37)
InChIKeyWIOWZFSNZAYOHD-UHFFFAOYSA-N
MW535.53 g/mol
LogP4.26
Rot. Bonds7

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

4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (PubChem CID 58638574) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide
PubChem CID58638574
Molecular FormulaC28H24F3N5O3
Molecular Weight535.53 g/mol
Exact Mass535.18
IUPAC Name4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-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)NCCC(=O)NC2CC2)C1c1ccc(C#N)cc1
InChIInChI=1S/C28H24F3N5O3/c1-16-25(33-2)23(18-8-6-17(15-32)7-9-18)24(26(38)34-13-12-22(37)35-20-10-11-20)27(39)36(16)21-5-3-4-19(14-21)28(29,30)31/h3-9,14,20,23-24H,10-13H2,1H3,(H,34,38)(H,35,37)
InChIKeyWIOWZFSNZAYOHD-UHFFFAOYSA-N
XLogP4.26
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.26
H-Bond Donors ≤ 52
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-[3-(cyclopropylamino)-3-oxopropyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide (CID 58638574) is 4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-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-[3-(cyclopropylamino)-3-oxopropyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-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)NCCC(=O)NC2CC2)C1c1ccc(C#N)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
The InChIKey is WIOWZFSNZAYOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-16-25(33-2)23(18-8-6-17(15-32)7-9-18)24(26(38)34-13-12-22(37)35-20-10-11-20)27(39)36(16)21-5-3-4-19(14-21)28(29,30)31/h3-9,14,20,23-24H,10-13H2,1H3,(H,34,38)(H,35,37).
What are the key properties of 4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide?
4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide has a molecular weight of 535.53 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[3-(cyclopropylamino)-3-oxopropyl]-5-isocyano-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 58638574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).