1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C22H19F3N2O4 — CID 3951834

IUPAC1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C22H19F3N2O4/c23-22(24,25)14-6-4-5-13(11-14)18-10-9-16(31-18)12-17-19(28)26-21(30)27(20(17)29)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2,(H,26,28,30)
InChIKeyHREUARILBVGIQL-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.76
Rot. Bonds3

About 1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3951834) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3951834
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C22H19F3N2O4/c23-22(24,25)14-6-4-5-13(11-14)18-10-9-16(31-18)12-17-19(28)26-21(30)27(20(17)29)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2,(H,26,28,30)
InChIKeyHREUARILBVGIQL-UHFFFAOYSA-N
XLogP4.76
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.76
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-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126167577
(5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one
CID 126083998
5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 4287034
(5Z)-3-cyclohexyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 2177040
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 1341141
2-chloro-5-[5-[(Z)-(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 2173074
2-chloro-4-[5-[(1-cyclohexyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
CID 3264805
(5Z)-1-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 882762
(3Z)-3-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1H-indol-2-one
CID 124672233
(5E)-1-(2-ethoxyphenyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248889
(5Z)-1-cyclohexyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288276
(5Z)-1-cyclohexyl-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1340621

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3951834) is 1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCC2)C(=O)C1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is HREUARILBVGIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c23-22(24,25)14-6-4-5-13(11-14)18-10-9-16(31-18)12-17-19(28)26-21(30)27(20(17)29)15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8H2,(H,26,28,30).
What are the key properties of 1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 432.40 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3951834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).