(2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid

C25H25F4N3O3 — CID 166677375

About (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid

(2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid (PubChem CID 166677375) has the molecular formula C25H25F4N3O3 and a molecular weight of 491.49 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
• PubChem CID: 166677375
• Molecular Formula: C25H25F4N3O3
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.18
• IUPAC Name: (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
• SMILES: Cc1nc(-c2ccc3oc4cc([C@H](N[C@@H](CC(C)(C)F)C(=O)O)C(F)(F)F)ccc4c3c2)cn1C
• InChI: InChI=1S/C25H25F4N3O3/c1-13-30-19(12-32(13)4)14-6-8-20-17(9-14)16-7-5-15(10-21(16)35-20)22(25(27,28)29)31-18(23(33)34)11-24(2,3)26/h5-10,12,18,22,31H,11H2,1-4H3,(H,33,34)/t18-,22-/m0/s1
• InChIKey: AFXVPGNQBRIPEI-AVRDEDQJSA-N
• XLogP: 6.08
• TPSA: 80.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid (CID 166677375) is (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid is Cc1nc(-c2ccc3oc4cc([C@H](N[C@@H](CC(C)(C)F)C(=O)O)C(F)(F)F)ccc4c3c2)cn1C.

What is the InChIKey of (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?

The InChIKey is AFXVPGNQBRIPEI-AVRDEDQJSA-N. The full InChI is InChI=1S/C25H25F4N3O3/c1-13-30-19(12-32(13)4)14-6-8-20-17(9-14)16-7-5-15(10-21(16)35-20)22(25(27,28)29)31-18(23(33)34)11-24(2,3)26/h5-10,12,18,22,31H,11H2,1-4H3,(H,33,34)/t18-,22-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid?

(2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid has a molecular weight of 491.49 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[8-(1,2-dimethylimidazol-4-yl)dibenzofuran-3-yl]-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid is sourced from PubChem (CID 166677375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).