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

C24H23F6N5O3 — CID 155353168

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

(3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155353168) has the molecular formula C24H23F6N5O3 and a molecular weight of 543.47 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• PubChem CID: 155353168
• Molecular Formula: C24H23F6N5O3
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.17
• IUPAC Name: (3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• SMILES: [H]/N=C(\N)N1CC[C@H](O)C1c1nc(-c2ccc(OCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C24H23F6N5O3/c25-23(26,27)15-6-3-13(4-7-15)2-1-11-37-18-8-5-14(12-16(18)24(28,29)30)20-33-21(38-34-20)19-17(36)9-10-35(19)22(31)32/h3-8,12,17,19,36H,1-2,9-11H2,(H3,31,32)/t17-,19?/m0/s1
• InChIKey: XQYSSZQLZUZORL-KKFHFHRHSA-N
• XLogP: 4.79
• TPSA: 121.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	4.79
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 (3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The IUPAC name of (3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 155353168) is (3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

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

The canonical SMILES for (3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CC[C@H](O)C1c1nc(-c2ccc(OCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1.

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

The InChIKey is XQYSSZQLZUZORL-KKFHFHRHSA-N. The full InChI is InChI=1S/C24H23F6N5O3/c25-23(26,27)15-6-3-13(4-7-15)2-1-11-37-18-8-5-14(12-16(18)24(28,29)30)20-33-21(38-34-20)19-17(36)9-10-35(19)22(31)32/h3-8,12,17,19,36H,1-2,9-11H2,(H3,31,32)/t17-,19?/m0/s1.

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

(3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 543.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-2-[3-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155353168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).