2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid

C27H25F6NO4 — CID 163784607

About 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid

2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 163784607) has the molecular formula C27H25F6NO4 and a molecular weight of 541.49 g/mol. Its IUPAC name is 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
• PubChem CID: 163784607
• Molecular Formula: C27H25F6NO4
• Molecular Weight: 541.49 g/mol
• Exact Mass: 541.17
• IUPAC Name: 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid
• SMILES: CCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(C(F)(F)F)c(CC(=O)O)c1)C(O)OCc1ccccc1
• InChI: InChI=1S/C27H25F6NO4/c1-2-34(25(37)38-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)9-10-22(20)18-8-11-23(27(31,32)33)19(12-18)14-24(35)36/h3-13,25,37H,2,14-16H2,1H3,(H,35,36)
• InChIKey: MRLLVPPGLPPMOM-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.49
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid?

The IUPAC name of 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid (CID 163784607) is 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid?

The canonical SMILES for 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1ccc(C(F)(F)F)c(CC(=O)O)c1)C(O)OCc1ccccc1.

What is the InChIKey of 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid?

The InChIKey is MRLLVPPGLPPMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6NO4/c1-2-34(25(37)38-16-17-6-4-3-5-7-17)15-20-13-21(26(28,29)30)9-10-22(20)18-8-11-23(27(31,32)33)19(12-18)14-24(35)36/h3-13,25,37H,2,14-16H2,1H3,(H,35,36).

What are the key properties of 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid?

2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 541.49 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[[ethyl-[hydroxy(phenylmethoxy)methyl]amino]methyl]-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 163784607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).