2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid

C26H21F4NO4 — CID 155695299

About 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 155695299) has the molecular formula C26H21F4NO4 and a molecular weight of 487.45 g/mol. Its IUPAC name is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 155695299
• Molecular Formula: C26H21F4NO4
• Molecular Weight: 487.45 g/mol
• Exact Mass: 487.14
• IUPAC Name: 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
• SMILES: CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(C(F)(F)F)c(F)c1)C(=O)O
• InChI: InChI=1S/C26H21F4NO4/c1-31(23(24(32)33)13-15-10-11-21(22(27)12-15)26(28,29)30)25(34)35-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-12,20,23H,13-14H2,1H3,(H,32,33)
• InChIKey: XMXXASPOUYUHEW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid?

The IUPAC name of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid (CID 155695299) is 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid.

What is the SMILES notation for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid?

The canonical SMILES for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccc(C(F)(F)F)c(F)c1)C(=O)O.

What is the InChIKey of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is XMXXASPOUYUHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO4/c1-31(23(24(32)33)13-15-10-11-21(22(27)12-15)26(28,29)30)25(34)35-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-12,20,23H,13-14H2,1H3,(H,32,33).

What are the key properties of 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid?

2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 487.45 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 155695299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).