(2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C27H25F3N2O2 — CID 87599284

IUPAC(2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCN(C)c1ccc(/C(=C\C=C\C(=O)Nc2ccccc2CO)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N2O2/c1-32(2)23-16-12-20(13-17-23)24(19-10-14-22(15-11-19)27(28,29)30)7-5-9-26(34)31-25-8-4-3-6-21(25)18-33/h3-17,33H,18H2,1-2H3,(H,31,34)/b9-5+,24-7-
InChIKeyGUUAHWZVKVRPBU-OPPGVSSKSA-N
MW466.50 g/mol
LogP5.89
Rot. Bonds7

About (2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 87599284) has the molecular formula C27H25F3N2O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is (2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
PubChem CID87599284
Molecular FormulaC27H25F3N2O2
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Name(2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
SMILESCN(C)c1ccc(/C(=C\C=C\C(=O)Nc2ccccc2CO)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H25F3N2O2/c1-32(2)23-16-12-20(13-17-23)24(19-10-14-22(15-11-19)27(28,29)30)7-5-9-26(34)31-25-8-4-3-6-21(25)18-33/h3-17,33H,18H2,1-2H3,(H,31,34)/b9-5+,24-7-
InChIKeyGUUAHWZVKVRPBU-OPPGVSSKSA-N
XLogP5.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The IUPAC name of (2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 87599284) is (2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The canonical SMILES for (2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CN(C)c1ccc(/C(=C\C=C\C(=O)Nc2ccccc2CO)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
The InChIKey is GUUAHWZVKVRPBU-OPPGVSSKSA-N. The full InChI is InChI=1S/C27H25F3N2O2/c1-32(2)23-16-12-20(13-17-23)24(19-10-14-22(15-11-19)27(28,29)30)7-5-9-26(34)31-25-8-4-3-6-21(25)18-33/h3-17,33H,18H2,1-2H3,(H,31,34)/b9-5+,24-7-.
What are the key properties of (2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?
(2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 466.50 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-[4-(dimethylamino)phenyl]-N-[2-(hydroxymethyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 87599284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).