2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C28H25F4NO5 — CID 124997246

About 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 124997246) has the molecular formula C28H25F4NO5 and a molecular weight of 531.50 g/mol. Its IUPAC name is 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
• PubChem CID: 124997246
• Molecular Formula: C28H25F4NO5
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.17
• IUPAC Name: 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
• SMILES: COc1cc(C(=O)N(CC(=O)O)Cc2cccc(C(F)(F)F)c2)cc2c1O[C@](C)(Cc1ccccc1F)C2
• InChI: InChI=1S/C28H25F4NO5/c1-27(13-18-7-3-4-9-22(18)29)14-20-11-19(12-23(37-2)25(20)38-27)26(36)33(16-24(34)35)15-17-6-5-8-21(10-17)28(30,31)32/h3-12H,13-16H2,1-2H3,(H,34,35)/t27-/m1/s1
• InChIKey: QYTIXHSEXTUUQL-HHHXNRCGSA-N
• XLogP: 5.52
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 124997246) is 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is COc1cc(C(=O)N(CC(=O)O)Cc2cccc(C(F)(F)F)c2)cc2c1O[C@](C)(Cc1ccccc1F)C2.

What is the InChIKey of 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?

The InChIKey is QYTIXHSEXTUUQL-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H25F4NO5/c1-27(13-18-7-3-4-9-22(18)29)14-20-11-19(12-23(37-2)25(20)38-27)26(36)33(16-24(34)35)15-17-6-5-8-21(10-17)28(30,31)32/h3-12H,13-16H2,1-2H3,(H,34,35)/t27-/m1/s1.

What are the key properties of 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?

2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 531.50 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 124997246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).