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

C31H38F3N5O3S — CID 177047826

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

(2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 177047826) has the molecular formula C31H38F3N5O3S and a molecular weight of 617.74 g/mol. Its IUPAC name is (2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: (2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• PubChem CID: 177047826
• Molecular Formula: C31H38F3N5O3S
• Molecular Weight: 617.74 g/mol
• Exact Mass: 617.26
• IUPAC Name: (2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
• SMILES: N/C(=N/C(O)CSCc1ccccc1)N1CCC[C@H]1c1nc(-c2ccc(OCCC3CCCCC3)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C31H38F3N5O3S/c32-31(33,34)24-18-23(13-14-26(24)41-17-15-21-8-3-1-4-9-21)28-37-29(42-38-28)25-12-7-16-39(25)30(35)36-27(40)20-43-19-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,18,21,25,27,40H,1,3-4,7-9,12,15-17,19-20H2,(H2,35,36)/t25-,27?/m0/s1
• InChIKey: FOIUFJUVDIXJPT-PVCWFJFTSA-N
• XLogP: 6.81
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.74
LogP ≤ 5	6.81
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)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?

The IUPAC name of (2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 177047826) is (2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

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

The canonical SMILES for (2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is N/C(=N/C(O)CSCc1ccccc1)N1CCC[C@H]1c1nc(-c2ccc(OCCC3CCCCC3)c(C(F)(F)F)c2)no1.

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

The InChIKey is FOIUFJUVDIXJPT-PVCWFJFTSA-N. The full InChI is InChI=1S/C31H38F3N5O3S/c32-31(33,34)24-18-23(13-14-26(24)41-17-15-21-8-3-1-4-9-21)28-37-29(42-38-28)25-12-7-16-39(25)30(35)36-27(40)20-43-19-22-10-5-2-6-11-22/h2,5-6,10-11,13-14,18,21,25,27,40H,1,3-4,7-9,12,15-17,19-20H2,(H2,35,36)/t25-,27?/m0/s1.

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

(2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 617.74 g/mol, XLogP of 6.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N'-(2-benzylsulfanyl-1-hydroxyethyl)-2-[3-[4-(2-cyclohexylethoxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 177047826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).