(2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane

C26H25ClF3N3O — CID 143264518

IUPAC(2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane
SMILESC=C(C)/C(=C\C=C(/C)C(F)(F)F)C(=O)Nc1ccc(Cl)c(-c2cnc3ccccc3n2)c1.CC
InChIInChI=1S/C24H19ClF3N3O.C2H6/c1-14(2)17(10-8-15(3)24(26,27)28)23(32)30-16-9-11-19(25)18(12-16)22-13-29-20-6-4-5-7-21(20)31-22;1-2/h4-13H,1H2,2-3H3,(H,30,32);1-2H3/b15-8+,17-10+;
InChIKeyDWMUXJRMWSCRJX-LSVJCGQKSA-N
MW487.95 g/mol
LogP7.93
Rot. Bonds5

About (2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane

(2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane (PubChem CID 143264518) has the molecular formula C26H25ClF3N3O and a molecular weight of 487.95 g/mol. Its IUPAC name is (2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane.

Molecular Properties

Compound Name(2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane
PubChem CID143264518
Molecular FormulaC26H25ClF3N3O
Molecular Weight487.95 g/mol
Exact Mass487.16
IUPAC Name(2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane
SMILESC=C(C)/C(=C\C=C(/C)C(F)(F)F)C(=O)Nc1ccc(Cl)c(-c2cnc3ccccc3n2)c1.CC
InChIInChI=1S/C24H19ClF3N3O.C2H6/c1-14(2)17(10-8-15(3)24(26,27)28)23(32)30-16-9-11-19(25)18(12-16)22-13-29-20-6-4-5-7-21(20)31-22;1-2/h4-13H,1H2,2-3H3,(H,30,32);1-2H3/b15-8+,17-10+;
InChIKeyDWMUXJRMWSCRJX-LSVJCGQKSA-N
XLogP7.93
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.95
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane?
The IUPAC name of (2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane (CID 143264518) is (2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane.
What is the SMILES notation for (2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane?
The canonical SMILES for (2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane is C=C(C)/C(=C\C=C(/C)C(F)(F)F)C(=O)Nc1ccc(Cl)c(-c2cnc3ccccc3n2)c1.CC.
What is the InChIKey of (2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane?
The InChIKey is DWMUXJRMWSCRJX-LSVJCGQKSA-N. The full InChI is InChI=1S/C24H19ClF3N3O.C2H6/c1-14(2)17(10-8-15(3)24(26,27)28)23(32)30-16-9-11-19(25)18(12-16)22-13-29-20-6-4-5-7-21(20)31-22;1-2/h4-13H,1H2,2-3H3,(H,30,32);1-2H3/b15-8+,17-10+;.
What are the key properties of (2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane?
(2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane has a molecular weight of 487.95 g/mol, XLogP of 7.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(4-chloro-3-quinoxalin-2-ylphenyl)-6,6,6-trifluoro-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienamide;ethane is sourced from PubChem (CID 143264518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).