(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide

C29H34F3N5O4S — CID 177047805

About (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide

(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide (PubChem CID 177047805) has the molecular formula C29H34F3N5O4S and a molecular weight of 605.68 g/mol. Its IUPAC name is (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide
• PubChem CID: 177047805
• Molecular Formula: C29H34F3N5O4S
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.23
• IUPAC Name: (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide
• SMILES: Cc1ccc(S(=O)(=O)/N=C(/N)N2CCC[C@H]2c2nc(-c3ccc(OCCC4CCCCC4)c(C(F)(F)F)c3)no2)cc1
• InChI: InChI=1S/C29H34F3N5O4S/c1-19-9-12-22(13-10-19)42(38,39)36-28(33)37-16-5-8-24(37)27-34-26(35-41-27)21-11-14-25(23(18-21)29(30,31)32)40-17-15-20-6-3-2-4-7-20/h9-14,18,20,24H,2-8,15-17H2,1H3,(H2,33,36)/t24-/m0/s1
• InChIKey: GPBXGTAVOMHVHZ-DEOSSOPVSA-N
• XLogP: 6.25
• TPSA: 123.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide?

The IUPAC name of (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide (CID 177047805) is (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide.

What is the SMILES notation for (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide?

The canonical SMILES for (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide is Cc1ccc(S(=O)(=O)/N=C(/N)N2CCC[C@H]2c2nc(-c3ccc(OCCC4CCCCC4)c(C(F)(F)F)c3)no2)cc1.

What is the InChIKey of (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide?

The InChIKey is GPBXGTAVOMHVHZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34F3N5O4S/c1-19-9-12-22(13-10-19)42(38,39)36-28(33)37-16-5-8-24(37)27-34-26(35-41-27)21-11-14-25(23(18-21)29(30,31)32)40-17-15-20-6-3-2-4-7-20/h9-14,18,20,24H,2-8,15-17H2,1H3,(H2,33,36)/t24-/m0/s1.

What are the key properties of (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide?

(2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide has a molecular weight of 605.68 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N'-(4-methylphenyl)sulfonylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 177047805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).