2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid

C26H28F3N3O4 — CID 10174492

About 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid

2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid (PubChem CID 10174492) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
• PubChem CID: 10174492
• Molecular Formula: C26H28F3N3O4
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.20
• IUPAC Name: 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid
• SMILES: CCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC(=O)O)cc2)nc1
• InChI: InChI=1S/C26H28F3N3O4/c1-4-18-13-30-24(31-14-18)32(15-19-5-9-22(10-6-19)36-26(27,28)29)17-25(2,3)20-7-11-21(12-8-20)35-16-23(33)34/h5-14H,4,15-17H2,1-3H3,(H,33,34)
• InChIKey: GDELQRSERUOVLR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid (CID 10174492) is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid is CCc1cnc(N(Cc2ccc(OC(F)(F)F)cc2)CC(C)(C)c2ccc(OCC(=O)O)cc2)nc1.

What is the InChIKey of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?

The InChIKey is GDELQRSERUOVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4/c1-4-18-13-30-24(31-14-18)32(15-19-5-9-22(10-6-19)36-26(27,28)29)17-25(2,3)20-7-11-21(12-8-20)35-16-23(33)34/h5-14H,4,15-17H2,1-3H3,(H,33,34).

What are the key properties of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid?

2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid has a molecular weight of 503.52 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 10174492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).