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

C23H22ClF3N8O — CID 162667574

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

(2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 162667574) has the molecular formula C23H22ClF3N8O and a molecular weight of 518.93 g/mol. Its IUPAC name is (2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• PubChem CID: 162667574
• Molecular Formula: C23H22ClF3N8O
• Molecular Weight: 518.93 g/mol
• Exact Mass: 518.16
• IUPAC Name: (2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(Cn3cc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)no1
• InChI: InChI=1S/C23H21F3N8O.ClH/c24-23(25,26)17-9-7-15(8-10-17)18-13-33(32-30-18)12-14-3-5-16(6-4-14)20-29-21(35-31-20)19-2-1-11-34(19)22(27)28;/h3-10,13,19H,1-2,11-12H2,(H3,27,28);1H/t19-;/m0./s1
• InChIKey: AFCPZBLOMXYPNG-FYZYNONXSA-N
• XLogP: 4.51
• TPSA: 122.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.93
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 162667574) is (2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

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

The canonical SMILES for (2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(Cn3cc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)no1.

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

The InChIKey is AFCPZBLOMXYPNG-FYZYNONXSA-N. The full InChI is InChI=1S/C23H21F3N8O.ClH/c24-23(25,26)17-9-7-15(8-10-17)18-13-33(32-30-18)12-14-3-5-16(6-4-14)20-29-21(35-31-20)19-2-1-11-34(19)22(27)28;/h3-10,13,19H,1-2,11-12H2,(H3,27,28);1H/t19-;/m0./s1.

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

(2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 518.93 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 162667574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).