(2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C22H31ClF3N5O3 — CID 171924507

About (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

(2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 171924507) has the molecular formula C22H31ClF3N5O3 and a molecular weight of 505.97 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• PubChem CID: 171924507
• Molecular Formula: C22H31ClF3N5O3
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.21
• IUPAC Name: (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1C[C@@H](O)C[C@H]1c1nc(-c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C22H30F3N5O3.ClH/c1-2-3-4-5-6-7-10-32-18-9-8-14(11-16(18)22(23,24)25)19-28-20(33-29-19)17-12-15(31)13-30(17)21(26)27;/h8-9,11,15,17,31H,2-7,10,12-13H2,1H3,(H3,26,27);1H/t15-,17-;/m0./s1
• InChIKey: NTWRJMOIRMEUIX-NBLXOJGSSA-N
• XLogP: 4.92
• TPSA: 121.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The IUPAC name of (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 171924507) is (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

What is the SMILES notation for (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The canonical SMILES for (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1C[C@@H](O)C[C@H]1c1nc(-c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)no1.

What is the InChIKey of (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The InChIKey is NTWRJMOIRMEUIX-NBLXOJGSSA-N. The full InChI is InChI=1S/C22H30F3N5O3.ClH/c1-2-3-4-5-6-7-10-32-18-9-8-14(11-16(18)22(23,24)25)19-28-20(33-29-19)17-12-15(31)13-30(17)21(26)27;/h8-9,11,15,17,31H,2-7,10,12-13H2,1H3,(H3,26,27);1H/t15-,17-;/m0./s1.

What are the key properties of (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

(2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 505.97 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-hydroxy-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 171924507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).