(2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide

C22H28F4N2O3 — CID 143024570

IUPAC(2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide
SMILESC=C(O)NC(=O)/C=C(C)/C=C(\N)CC(O)(CC(C)(C)c1cc(F)ccc1C)C(F)(F)F
InChIInChI=1S/C22H28F4N2O3/c1-13(9-19(30)28-15(3)29)8-17(27)11-21(31,22(24,25)26)12-20(4,5)18-10-16(23)7-6-14(18)2/h6-10,29,31H,3,11-12,27H2,1-2,4-5H3,(H,28,30)/b13-9+,17-8-
InChIKeyXMMNLTYYXFPTHI-KMVWJNANSA-N
MW444.47 g/mol
LogP4.42
Rot. Bonds8

About (2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide

(2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide (PubChem CID 143024570) has the molecular formula C22H28F4N2O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is (2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide
PubChem CID143024570
Molecular FormulaC22H28F4N2O3
Molecular Weight444.47 g/mol
Exact Mass444.20
IUPAC Name(2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide
SMILESC=C(O)NC(=O)/C=C(C)/C=C(\N)CC(O)(CC(C)(C)c1cc(F)ccc1C)C(F)(F)F
InChIInChI=1S/C22H28F4N2O3/c1-13(9-19(30)28-15(3)29)8-17(27)11-21(31,22(24,25)26)12-20(4,5)18-10-16(23)7-6-14(18)2/h6-10,29,31H,3,11-12,27H2,1-2,4-5H3,(H,28,30)/b13-9+,17-8-
InChIKeyXMMNLTYYXFPTHI-KMVWJNANSA-N
XLogP4.42
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide?
The IUPAC name of (2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide (CID 143024570) is (2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide?
The canonical SMILES for (2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide is C=C(O)NC(=O)/C=C(C)/C=C(\N)CC(O)(CC(C)(C)c1cc(F)ccc1C)C(F)(F)F.
What is the InChIKey of (2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide?
The InChIKey is XMMNLTYYXFPTHI-KMVWJNANSA-N. The full InChI is InChI=1S/C22H28F4N2O3/c1-13(9-19(30)28-15(3)29)8-17(27)11-21(31,22(24,25)26)12-20(4,5)18-10-16(23)7-6-14(18)2/h6-10,29,31H,3,11-12,27H2,1-2,4-5H3,(H,28,30)/b13-9+,17-8-.
What are the key properties of (2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide?
(2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide has a molecular weight of 444.47 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-amino-9-(5-fluoro-2-methylphenyl)-7-hydroxy-N-(1-hydroxyethenyl)-3,9-dimethyl-7-(trifluoromethyl)deca-2,4-dienamide is sourced from PubChem (CID 143024570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).