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

C21H26F3N3O3 — CID 146422262

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

3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid (PubChem CID 146422262) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
• PubChem CID: 146422262
• Molecular Formula: C21H26F3N3O3
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.19
• IUPAC Name: 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
• SMILES: CCO[C@@H](c1ccc(C(CC)CC(=O)O)cc1Nc1cnc(CC)nc1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O3/c1-4-13(10-19(28)29)14-7-8-16(20(30-6-3)21(22,23)24)17(9-14)27-15-11-25-18(5-2)26-12-15/h7-9,11-13,20,27H,4-6,10H2,1-3H3,(H,28,29)/t13?,20-/m0/s1
• InChIKey: YTWVMHKHSQAAHC-JDOQCHFPSA-N
• XLogP: 5.39
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid (CID 146422262) is 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid.

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

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

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

The InChIKey is YTWVMHKHSQAAHC-JDOQCHFPSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-4-13(10-19(28)29)14-7-8-16(20(30-6-3)21(22,23)24)17(9-14)27-15-11-25-18(5-2)26-12-15/h7-9,11-13,20,27H,4-6,10H2,1-3H3,(H,28,29)/t13?,20-/m0/s1.

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

3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid has a molecular weight of 425.45 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1S)-1-ethoxy-2,2,2-trifluoroethyl]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 146422262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).