2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide

C26H21F3N4O2 — CID 176533322

About 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide

2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 176533322) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 176533322
• Molecular Formula: C26H21F3N4O2
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.16
• IUPAC Name: 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: CC1C=C=CC(Nc2ncc(-c3ccc(CC(=O)Nc4cccc(OC(F)(F)F)c4)cc3)cn2)=C1
• InChI: InChI=1S/C26H21F3N4O2/c1-17-4-2-5-21(12-17)33-25-30-15-20(16-31-25)19-10-8-18(9-11-19)13-24(34)32-22-6-3-7-23(14-22)35-26(27,28)29/h3-12,14-17H,13H2,1H3,(H,32,34)(H,30,31,33)
• InChIKey: ULVWODSUFNMAJB-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide (CID 176533322) is 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide is CC1C=C=CC(Nc2ncc(-c3ccc(CC(=O)Nc4cccc(OC(F)(F)F)c4)cc3)cn2)=C1.

What is the InChIKey of 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is ULVWODSUFNMAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-17-4-2-5-21(12-17)33-25-30-15-20(16-31-25)19-10-8-18(9-11-19)13-24(34)32-22-6-3-7-23(14-22)35-26(27,28)29/h3-12,14-17H,13H2,1H3,(H,32,34)(H,30,31,33).

What are the key properties of 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide?

2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 478.47 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3-methylcyclohexa-1,4,5-trien-1-yl)amino]pyrimidin-5-yl]phenyl]-N-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 176533322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).