5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid

C25H26F3N3O4 — CID 158996953

About 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid

5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid (PubChem CID 158996953) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid
• PubChem CID: 158996953
• Molecular Formula: C25H26F3N3O4
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.19
• IUPAC Name: 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid
• SMILES: CCCC[C@H](Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H26F3N3O4/c1-2-3-5-20(29-19-14-12-17(13-15-19)21(32)6-4-7-22(33)34)16-8-10-18(11-9-16)23-30-24(35-31-23)25(26,27)28/h8-15,20,29H,2-7H2,1H3,(H,33,34)/t20-/m0/s1
• InChIKey: JQVVQWRSNLYCNS-FQEVSTJZSA-N
• XLogP: 6.54
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid?

The IUPAC name of 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid (CID 158996953) is 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid.

What is the SMILES notation for 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid?

The canonical SMILES for 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid is CCCC[C@H](Nc1ccc(C(=O)CCCC(=O)O)cc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.

What is the InChIKey of 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid?

The InChIKey is JQVVQWRSNLYCNS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-2-3-5-20(29-19-14-12-17(13-15-19)21(32)6-4-7-22(33)34)16-8-10-18(11-9-16)23-30-24(35-31-23)25(26,27)28/h8-15,20,29H,2-7H2,1H3,(H,33,34)/t20-/m0/s1.

What are the key properties of 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid?

5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid has a molecular weight of 489.49 g/mol, XLogP of 6.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-5-[4-[[(1S)-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentyl]amino]phenyl]pentanoic acid is sourced from PubChem (CID 158996953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).