(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C23H16F3N3O3 — CID 21378125

IUPAC(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cccn2-c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C23H16F3N3O3/c1-14-6-2-3-10-19(14)29-21(31)18(20(30)27-22(29)32)13-17-9-5-11-28(17)16-8-4-7-15(12-16)23(24,25)26/h2-13H,1H3,(H,27,30,32)/b18-13+
InChIKeyJZOQLWQUDJKBOH-QGOAFFKASA-N
MW439.39 g/mol
LogP4.47
Rot. Bonds3

About (5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 21378125) has the molecular formula C23H16F3N3O3 and a molecular weight of 439.39 g/mol. Its IUPAC name is (5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID21378125
Molecular FormulaC23H16F3N3O3
Molecular Weight439.39 g/mol
Exact Mass439.11
IUPAC Name(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cccn2-c2cccc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C23H16F3N3O3/c1-14-6-2-3-10-19(14)29-21(31)18(20(30)27-22(29)32)13-17-9-5-11-28(17)16-8-4-7-15(12-16)23(24,25)26/h2-13H,1H3,(H,27,30,32)/b18-13+
InChIKeyJZOQLWQUDJKBOH-QGOAFFKASA-N
XLogP4.47
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 126104995
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1286025
1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 3483125
3-[2-[[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 1018730
(5E)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126251810
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
(5E)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2172285
5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 2929236
3-[2-[(E)-[1-(4-bromo-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126089842
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126235570
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126241993
(5E)-3-methyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126198877

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 21378125) is (5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cccn2-c2cccc(C(F)(F)F)c2)C1=O.
What is the InChIKey of (5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JZOQLWQUDJKBOH-QGOAFFKASA-N. The full InChI is InChI=1S/C23H16F3N3O3/c1-14-6-2-3-10-19(14)29-21(31)18(20(30)27-22(29)32)13-17-9-5-11-28(17)16-8-4-7-15(12-16)23(24,25)26/h2-13H,1H3,(H,27,30,32)/b18-13+.
What are the key properties of (5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 439.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21378125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).