(2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide

C22H17ClF3N5O3 — CID 144606017

IUPAC(2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide
SMILESCC/C=C(/C=C(/C#N)C(=O)NC)Cn1cnc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O
InChIInChI=1S/C22H17ClF3N5O3/c1-3-4-13(5-15(10-28)20(32)29-2)11-31-12-30-19(22(24,25)26)18(21(31)33)34-17-7-14(9-27)6-16(23)8-17/h4-8,12H,3,11H2,1-2H3,(H,29,32)/b13-4-,15-5-
InChIKeyZKUIWDUMOAIVTI-GJVKEOEBSA-N
MW491.86 g/mol
LogP4.11
Rot. Bonds7

About (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide

(2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide (PubChem CID 144606017) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide
PubChem CID144606017
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC Name(2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide
SMILESCC/C=C(/C=C(/C#N)C(=O)NC)Cn1cnc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O
InChIInChI=1S/C22H17ClF3N5O3/c1-3-4-13(5-15(10-28)20(32)29-2)11-31-12-30-19(22(24,25)26)18(21(31)33)34-17-7-14(9-27)6-16(23)8-17/h4-8,12H,3,11H2,1-2H3,(H,29,32)/b13-4-,15-5-
InChIKeyZKUIWDUMOAIVTI-GJVKEOEBSA-N
XLogP4.11
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.86
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide with MolForge

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Related Compounds

3-chloro-5-[4-(1,1-difluoroethyl)-1-[(Z)-5,5-difluoro-2-formyl-4-(methylhydrazinylidene)hex-2-enyl]-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 166980060
3-[1-[(Z,2Z)-4-amino-2-[amino(methoxy)methylidene]-4-phenylbut-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 130436149
3-chloro-5-[1-[5-hydroxy-2-[methoxy-(2-methylaziridin-1-yl)methylidene]-4-methylpent-3-enyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 123814223
3-chloro-5-[1-[(3-methoxy-6-oxo-1H-pyridazin-4-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715255
3-[1-[(2-acetyl-4-oxo-5H-pyrimidin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxy-5-chlorobenzonitrile
CID 135121173
3-chloro-5-[1-[(3-methoxypyrazin-2-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715187
3-chloro-5-[1-[(5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 90091953
3-chloro-5-[1-[[5-(hydroxymethyl)-6-methoxypyridazin-3-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 86715200
3-chloro-5-[1-[(5,6-dioxopyridazin-3-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121125
methyl (E)-3-[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-5-yl]prop-2-enoate
CID 130436021
3-chloro-5-[6-oxo-1-[(6-oxo-2-propoxy-1H-pyrimidin-5-yl)methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 146260493
3-chloro-5-[6-oxo-1-[[6-oxo-5-(2,2,2-trifluoroacetyl)-1H-pyridazin-3-yl]methyl]-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
CID 135121121

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide?
The IUPAC name of (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide (CID 144606017) is (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide is CC/C=C(/C=C(/C#N)C(=O)NC)Cn1cnc(C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2)c1=O.
What is the InChIKey of (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide?
The InChIKey is ZKUIWDUMOAIVTI-GJVKEOEBSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c1-3-4-13(5-15(10-28)20(32)29-2)11-31-12-30-19(22(24,25)26)18(21(31)33)34-17-7-14(9-27)6-16(23)8-17/h4-8,12H,3,11H2,1-2H3,(H,29,32)/b13-4-,15-5-.
What are the key properties of (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide?
(2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide has a molecular weight of 491.86 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-2-cyano-N-methylhepta-2,4-dienamide is sourced from PubChem (CID 144606017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).