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

C21H26F3N3O4 — CID 146422256

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

3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid (PubChem CID 146422256) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
• PubChem CID: 146422256
• Molecular Formula: C21H26F3N3O4
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.19
• IUPAC Name: 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid
• SMILES: CCOc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2C(OCC)C(F)(F)F)cn1
• InChI: InChI=1S/C21H26F3N3O4/c1-4-13(10-18(28)29)14-7-8-16(19(30-5-2)21(22,23)24)17(9-14)27-15-11-25-20(26-12-15)31-6-3/h7-9,11-13,19,27H,4-6,10H2,1-3H3,(H,28,29)
• InChIKey: SYAWHFFOKDLQIE-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid (CID 146422256) is 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid.

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

The canonical SMILES for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid is CCOc1ncc(Nc2cc(C(CC)CC(=O)O)ccc2C(OCC)C(F)(F)F)cn1.

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

The InChIKey is SYAWHFFOKDLQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c1-4-13(10-18(28)29)14-7-8-16(19(30-5-2)21(22,23)24)17(9-14)27-15-11-25-20(26-12-15)31-6-3/h7-9,11-13,19,27H,4-6,10H2,1-3H3,(H,28,29).

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

3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid has a molecular weight of 441.45 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-ethoxypyrimidin-5-yl)amino]-4-(1-ethoxy-2,2,2-trifluoroethyl)phenyl]pentanoic acid is sourced from PubChem (CID 146422256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).