3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid

C20H24F3N3O3 — CID 146422270

About 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid

3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid (PubChem CID 146422270) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
• PubChem CID: 146422270
• Molecular Formula: C20H24F3N3O3
• Molecular Weight: 411.42 g/mol
• Exact Mass: 411.18
• IUPAC Name: 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid
• SMILES: CCOC(c1ccc(C(CC)CC(=O)O)cc1Nc1cnc(C)nc1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O3/c1-4-13(9-18(27)28)14-6-7-16(19(29-5-2)20(21,22)23)17(8-14)26-15-10-24-12(3)25-11-15/h6-8,10-11,13,19,26H,4-5,9H2,1-3H3,(H,27,28)
• InChIKey: MYVMZPWBEDPZGQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.42
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid?

The IUPAC name of 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid (CID 146422270) is 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid.

What is the SMILES notation for 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid?

The canonical SMILES for 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid is CCOC(c1ccc(C(CC)CC(=O)O)cc1Nc1cnc(C)nc1)C(F)(F)F.

What is the InChIKey of 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid?

The InChIKey is MYVMZPWBEDPZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-4-13(9-18(27)28)14-6-7-16(19(29-5-2)20(21,22)23)17(8-14)26-15-10-24-12(3)25-11-15/h6-8,10-11,13,19,26H,4-5,9H2,1-3H3,(H,27,28).

What are the key properties of 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid?

3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid has a molecular weight of 411.42 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-ethoxy-2,2,2-trifluoroethyl)-3-[(2-methylpyrimidin-5-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 146422270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).