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

C30H21F6N3O — CID 90856119

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

N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (PubChem CID 90856119) has the molecular formula C30H21F6N3O and a molecular weight of 553.51 g/mol. Its IUPAC name is N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• PubChem CID: 90856119
• Molecular Formula: C30H21F6N3O
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.16
• IUPAC Name: N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
• SMILES: Cc1nccc(-c2ccccc2NC(=O)C=CC=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)
• InChIKey: YOLIZFNVOLKCEN-UHFFFAOYSA-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 N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide?

The IUPAC name of N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide (CID 90856119) is N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide.

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

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

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

The InChIKey is YOLIZFNVOLKCEN-UHFFFAOYSA-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).

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

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 N-[2-(2-methylpyrimidin-4-yl)phenyl]-5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienamide is sourced from PubChem (CID 90856119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).