2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide

C30H26F3N3O3 — CID 123876536

About 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide

2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 123876536) has the molecular formula C30H26F3N3O3 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

• Compound Name: 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide
• PubChem CID: 123876536
• Molecular Formula: C30H26F3N3O3
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.19
• IUPAC Name: 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide
• SMILES: CC=C(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2cc(COCc3ccccc3)ncn2)cc1C
• InChI: InChI=1S/C30H26F3N3O3/c1-3-26(29(37)36-23-11-7-10-22(15-23)30(31,32)33)27-13-12-25(14-20(27)2)39-28-16-24(34-19-35-28)18-38-17-21-8-5-4-6-9-21/h3-16,19H,17-18H2,1-2H3,(H,36,37)
• InChIKey: JELBBVKPAJMNGG-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide?

The IUPAC name of 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide (CID 123876536) is 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide.

What is the SMILES notation for 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide?

The canonical SMILES for 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide is CC=C(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Oc2cc(COCc3ccccc3)ncn2)cc1C.

What is the InChIKey of 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide?

The InChIKey is JELBBVKPAJMNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O3/c1-3-26(29(37)36-23-11-7-10-22(15-23)30(31,32)33)27-13-12-25(14-20(27)2)39-28-16-24(34-19-35-28)18-38-17-21-8-5-4-6-9-21/h3-16,19H,17-18H2,1-2H3,(H,36,37).

What are the key properties of 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide?

2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 533.55 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-4-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 123876536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).