N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

C31H30F3N5O2S — CID 175155529

About N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide

N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide (PubChem CID 175155529) has the molecular formula C31H30F3N5O2S and a molecular weight of 593.68 g/mol. Its IUPAC name is N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• PubChem CID: 175155529
• Molecular Formula: C31H30F3N5O2S
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.21
• IUPAC Name: N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide
• SMILES: COc1ccc(-n2c(SCCC(F)(F)F)nnc2C(Cc2ccccc2)NC(=O)Cc2c(C)[nH]c3ccccc23)cc1
• InChI: InChI=1S/C31H30F3N5O2S/c1-20-25(24-10-6-7-11-26(24)35-20)19-28(40)36-27(18-21-8-4-3-5-9-21)29-37-38-30(42-17-16-31(32,33)34)39(29)22-12-14-23(41-2)15-13-22/h3-15,27,35H,16-19H2,1-2H3,(H,36,40)
• InChIKey: IKZZDYDBSJLJLD-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

The IUPAC name of N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide (CID 175155529) is N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide.

What is the SMILES notation for N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

The canonical SMILES for N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide is COc1ccc(-n2c(SCCC(F)(F)F)nnc2C(Cc2ccccc2)NC(=O)Cc2c(C)[nH]c3ccccc23)cc1.

What is the InChIKey of N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

The InChIKey is IKZZDYDBSJLJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O2S/c1-20-25(24-10-6-7-11-26(24)35-20)19-28(40)36-27(18-21-8-4-3-5-9-21)29-37-38-30(42-17-16-31(32,33)34)39(29)22-12-14-23(41-2)15-13-22/h3-15,27,35H,16-19H2,1-2H3,(H,36,40).

What are the key properties of N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide?

N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide has a molecular weight of 593.68 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-methoxyphenyl)-5-(3,3,3-trifluoropropylsulfanyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-2-(2-methyl-1H-indol-3-yl)acetamide is sourced from PubChem (CID 175155529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).