N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid

C41H47F4N3O7S2 — CID 44536249

About N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid

N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid (PubChem CID 44536249) has the molecular formula C41H47F4N3O7S2 and a molecular weight of 833.97 g/mol. Its IUPAC name is N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44536249
• Molecular Formula: C41H47F4N3O7S2
• Molecular Weight: 833.97 g/mol
• Exact Mass: 833.28
• IUPAC Name: N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C(=O)CCC(=O)N(CCSC(C)(C)C)Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H46FN3O5S2.C2HF3O2/c1-39(2,3)49-23-22-43(38(45)19-17-36(44)32-13-18-37(48-4)34(40)24-32)27-29-6-11-31(12-7-29)35-16-10-30(26-42-35)25-41-21-20-28-8-14-33(15-9-28)50(5,46)47;3-2(4,5)1(6)7/h6-16,18,24,26,41H,17,19-23,25,27H2,1-5H3;(H,6,7)
• InChIKey: LSCNWPUVCRSUAF-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 142.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.97
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid (CID 44536249) is N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)CCC(=O)N(CCSC(C)(C)C)Cc2ccc(-c3ccc(CNCCc4ccc(S(C)(=O)=O)cc4)cn3)cc2)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid?

The InChIKey is LSCNWPUVCRSUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN3O5S2.C2HF3O2/c1-39(2,3)49-23-22-43(38(45)19-17-36(44)32-13-18-37(48-4)34(40)24-32)27-29-6-11-31(12-7-29)35-16-10-30(26-42-35)25-41-21-20-28-8-14-33(15-9-28)50(5,46)47;3-2(4,5)1(6)7/h6-16,18,24,26,41H,17,19-23,25,27H2,1-5H3;(H,6,7).

What are the key properties of N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid?

N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 833.97 g/mol, XLogP of 7.79, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylsulfanylethyl)-4-(3-fluoro-4-methoxyphenyl)-N-[[4-[5-[[2-(4-methylsulfonylphenyl)ethylamino]methyl]-2-pyridinyl]phenyl]methyl]-4-oxobutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).