(2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide

C21H25F3N4O3 — CID 167704155

IUPAC(2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide
SMILESCO/C(C)=C1\CC(NC(=O)/C(C)=C/C=C(\C)OC(F)(F)F)=N\C1=C(\C)c1cnn(C)c1
InChIInChI=1S/C21H25F3N4O3/c1-12(7-8-13(2)31-21(22,23)24)20(29)27-18-9-17(15(4)30-6)19(26-18)14(3)16-10-25-28(5)11-16/h7-8,10-11H,9H2,1-6H3,(H,26,27,29)/b12-7+,13-8+,17-15+,19-14-
InChIKeyYVSFBRXQNZZDEP-KVJJTKDWSA-N
MW438.45 g/mol
LogP4.38
Rot. Bonds5

About (2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide

(2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide (PubChem CID 167704155) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is (2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide
PubChem CID167704155
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name(2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide
SMILESCO/C(C)=C1\CC(NC(=O)/C(C)=C/C=C(\C)OC(F)(F)F)=N\C1=C(\C)c1cnn(C)c1
InChIInChI=1S/C21H25F3N4O3/c1-12(7-8-13(2)31-21(22,23)24)20(29)27-18-9-17(15(4)30-6)19(26-18)14(3)16-10-25-28(5)11-16/h7-8,10-11H,9H2,1-6H3,(H,26,27,29)/b12-7+,13-8+,17-15+,19-14-
InChIKeyYVSFBRXQNZZDEP-KVJJTKDWSA-N
XLogP4.38
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide (CID 167704155) is (2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide is CO/C(C)=C1\CC(NC(=O)/C(C)=C/C=C(\C)OC(F)(F)F)=N\C1=C(\C)c1cnn(C)c1.
What is the InChIKey of (2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide?
The InChIKey is YVSFBRXQNZZDEP-KVJJTKDWSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-12(7-8-13(2)31-21(22,23)24)20(29)27-18-9-17(15(4)30-6)19(26-18)14(3)16-10-25-28(5)11-16/h7-8,10-11H,9H2,1-6H3,(H,26,27,29)/b12-7+,13-8+,17-15+,19-14-.
What are the key properties of (2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide?
(2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide has a molecular weight of 438.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(4E,5Z)-4-(1-methoxyethylidene)-5-[1-(1-methylpyrazol-4-yl)ethylidene]-3H-pyrrol-2-yl]-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienamide is sourced from PubChem (CID 167704155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).