2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide

C57H62F6N4O5S — CID 160996046

About 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide

2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 160996046) has the molecular formula C57H62F6N4O5S and a molecular weight of 1029.20 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
• PubChem CID: 160996046
• Molecular Formula: C57H62F6N4O5S
• Molecular Weight: 1029.20 g/mol
• Exact Mass: 1028.43
• IUPAC Name: 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
• SMILES: CCCCCCCCCCOc1ccc(S)c(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(N)c2ccccc2)c1.NC(C(=O)N(CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C33H41F3N2O2S.C24H21F3N2O3/c1-2-3-4-5-6-7-8-12-23-40-28-19-20-30(41)29(24-28)38(32(39)31(37)26-13-10-9-11-14-26)22-21-25-15-17-27(18-16-25)33(34,35)36;25-24(26,27)18-8-6-16(7-9-18)12-13-29(19-10-11-20-21(14-19)32-15-31-20)23(30)22(28)17-4-2-1-3-5-17/h9-11,13-20,24,31,41H,2-8,12,21-23,37H2,1H3;1-11,14,22H,12-13,15,28H2
• InChIKey: TVGIFCGUGCYQDI-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 120.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.20
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?

The IUPAC name of 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide (CID 160996046) is 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?

The canonical SMILES for 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide is CCCCCCCCCCOc1ccc(S)c(N(CCc2ccc(C(F)(F)F)cc2)C(=O)C(N)c2ccccc2)c1.NC(C(=O)N(CCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2)c1ccccc1.

What is the InChIKey of 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?

The InChIKey is TVGIFCGUGCYQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N2O2S.C24H21F3N2O3/c1-2-3-4-5-6-7-8-12-23-40-28-19-20-30(41)29(24-28)38(32(39)31(37)26-13-10-9-11-14-26)22-21-25-15-17-27(18-16-25)33(34,35)36;25-24(26,27)18-8-6-16(7-9-18)12-13-29(19-10-11-20-21(14-19)32-15-31-20)23(30)22(28)17-4-2-1-3-5-17/h9-11,13-20,24,31,41H,2-8,12,21-23,37H2,1H3;1-11,14,22H,12-13,15,28H2.

What are the key properties of 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide?

2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 1029.20 g/mol, XLogP of 13.50, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(1,3-benzodioxol-5-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide;2-amino-N-(5-decoxy-2-sulfanylphenyl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 160996046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).