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

C30H21F6N3O — CID 86633258

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

(2E)-N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 86633258) has the molecular formula C30H21F6N3O and a molecular weight of 553.51 g/mol. Its IUPAC name is (2E)-N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E)-N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 86633258
• Molecular Formula: C30H21F6N3O
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.16
• IUPAC Name: (2E)-N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: Cc1nccc(-c2ccccc2NC(=O)/C=C/C=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C30H21F6N3O/c1-19-37-18-17-27(38-19)25-5-2-3-7-26(25)39-28(40)8-4-6-24(20-9-13-22(14-10-20)29(31,32)33)21-11-15-23(16-12-21)30(34,35)36/h2-18H,1H3,(H,39,40)/b8-4+
• InChIKey: YOLIZFNVOLKCEN-XBXARRHUSA-N
• XLogP: 8.12
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of (2E)-N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 86633258) is (2E)-N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

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

The canonical SMILES for (2E)-N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is Cc1nccc(-c2ccccc2NC(=O)/C=C/C=C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)n1.

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

The InChIKey is YOLIZFNVOLKCEN-XBXARRHUSA-N. The full InChI is InChI=1S/C30H21F6N3O/c1-19-37-18-17-27(38-19)25-5-2-3-7-26(25)39-28(40)8-4-6-24(20-9-13-22(14-10-20)29(31,32)33)21-11-15-23(16-12-21)30(34,35)36/h2-18H,1H3,(H,39,40)/b8-4+.

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

(2E)-N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide has a molecular weight of 553.51 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 86633258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).