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

C17H10F3N3O3 — CID 110208652

IUPAC5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C(=O)N1
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)11-5-6-13(21-8-11)10-3-1-9(2-4-10)7-12-14(24)22-16(26)23-15(12)25/h1-8H,(H2,22,23,24,25,26)
InChIKeyRSLLDLOXVZMFMP-UHFFFAOYSA-N
MW361.28 g/mol
LogP2.52
Rot. Bonds2

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

5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 110208652) has the molecular formula C17H10F3N3O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID110208652
Molecular FormulaC17H10F3N3O3
Molecular Weight361.28 g/mol
Exact Mass361.07
IUPAC Name5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C(=O)N1
InChIInChI=1S/C17H10F3N3O3/c18-17(19,20)11-5-6-13(21-8-11)10-3-1-9(2-4-10)7-12-14(24)22-16(26)23-15(12)25/h1-8H,(H2,22,23,24,25,26)
InChIKeyRSLLDLOXVZMFMP-UHFFFAOYSA-N
XLogP2.52
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
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

(5Z)-1-[(4-fluorophenyl)methyl]-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 917055
5-[(2,5-Dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2889521
5-{[2,5-dimethyl-1-(4-pyridinyl)-1H-pyrrol-3-yl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2910078
(5E)-1-benzyl-5-[(1-methyl-1H-pyrrol-2-yl)methylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1916319
(E)-3-(4-(5-pentylpyridin-2-yl)phenyl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 5942248
(4R)-4-(3,4-Difluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid [3-(3',4',5',6'-tetrahydro-2'H-[2,4']bipyridinyl-1'-yl)-propyl]-amide
CID 10576280
5-(4-fluorophenyl)-1H-1,6-naphthyridin-2-one
CID 15696723
4-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)benzamide
CID 44416879
6-(4-phenylcyclohexyl)-5-(pyridin-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 66550321
N-[(S)-(3-fluoropyridin-2-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 71144092
N-[(S)-(3-fluoropyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 71144348
6-oxo-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]-1H-pyridine-3-carboxamide
CID 71502345

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 110208652) is 5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C(=O)N1.
What is the InChIKey of 5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RSLLDLOXVZMFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3/c18-17(19,20)11-5-6-13(21-8-11)10-3-1-9(2-4-10)7-12-14(24)22-16(26)23-15(12)25/h1-8H,(H2,22,23,24,25,26).
What are the key properties of 5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 361.28 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 110208652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).