5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H23F3N4O2 — CID 20693557

IUPAC5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCN(CCC)c1ccc(/N=C2\C(=O)N(C)C(=O)C(C#N)=C2C(F)(F)F)c(C)c1
InChIInChI=1S/C21H23F3N4O2/c1-5-9-28(10-6-2)14-7-8-16(13(3)11-14)26-18-17(21(22,23)24)15(12-25)19(29)27(4)20(18)30/h7-8,11H,5-6,9-10H2,1-4H3/b26-18-
InChIKeySBEAMAHLVOWSOH-ITYLOYPMSA-N
MW420.44 g/mol
LogP4.07
Rot. Bonds6

About 5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile

5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 20693557) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID20693557
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCCN(CCC)c1ccc(/N=C2\C(=O)N(C)C(=O)C(C#N)=C2C(F)(F)F)c(C)c1
InChIInChI=1S/C21H23F3N4O2/c1-5-9-28(10-6-2)14-7-8-16(13(3)11-14)26-18-17(21(22,23)24)15(12-25)19(29)27(4)20(18)30/h7-8,11H,5-6,9-10H2,1-4H3/b26-18-
InChIKeySBEAMAHLVOWSOH-ITYLOYPMSA-N
XLogP4.07
TPSA76.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 20693557) is 5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile is CCCN(CCC)c1ccc(/N=C2\C(=O)N(C)C(=O)C(C#N)=C2C(F)(F)F)c(C)c1.
What is the InChIKey of 5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SBEAMAHLVOWSOH-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-5-9-28(10-6-2)14-7-8-16(13(3)11-14)26-18-17(21(22,23)24)15(12-25)19(29)27(4)20(18)30/h7-8,11H,5-6,9-10H2,1-4H3/b26-18-.
What are the key properties of 5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 420.44 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dipropylamino)-2-methylphenyl]imino-1-methyl-2,6-dioxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 20693557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).