(2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

C29H25F6NO2 — CID 25059900

About (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide

(2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 25059900) has the molecular formula C29H25F6NO2 and a molecular weight of 533.51 g/mol. Its IUPAC name is (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 25059900
• Molecular Formula: C29H25F6NO2
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.18
• IUPAC Name: (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: CC(C)(O)Cc1ccccc1NC(=O)/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H25F6NO2/c1-27(2,38)18-21-6-3-4-8-25(21)36-26(37)9-5-7-24(19-10-14-22(15-11-19)28(30,31)32)20-12-16-23(17-13-20)29(33,34)35/h3-17,38H,18H2,1-2H3,(H,36,37)/b9-5+
• InChIKey: DPSHDGJJDWRBCM-WEVVVXLNSA-N
• XLogP: 7.66
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 25059900) is (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

What is the SMILES notation for (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The canonical SMILES for (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is CC(C)(O)Cc1ccccc1NC(=O)/C=C/C=C(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The InChIKey is DPSHDGJJDWRBCM-WEVVVXLNSA-N. The full InChI is InChI=1S/C29H25F6NO2/c1-27(2,38)18-21-6-3-4-8-25(21)36-26(37)9-5-7-24(19-10-14-22(15-11-19)28(30,31)32)20-12-16-23(17-13-20)29(33,34)35/h3-17,38H,18H2,1-2H3,(H,36,37)/b9-5+.

What are the key properties of (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

(2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 533.51 g/mol, XLogP of 7.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[2-(2-hydroxy-2-methylpropyl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 25059900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).