1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

C39H37ClF4N4O6S2 — CID 71504263

About 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid

1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (PubChem CID 71504263) has the molecular formula C39H37ClF4N4O6S2 and a molecular weight of 833.33 g/mol. Its IUPAC name is 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• PubChem CID: 71504263
• Molecular Formula: C39H37ClF4N4O6S2
• Molecular Weight: 833.33 g/mol
• Exact Mass: 832.18
• IUPAC Name: 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid
• SMILES: CCCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C39H37ClF4N4O6S2/c1-3-4-18-48-25(2)35(38(49)50)36(37(48)26-8-10-28(40)11-9-26)27-6-5-7-31(23-27)47-21-19-46(20-22-47)30-14-12-29(13-15-30)45-56(53,54)32-16-17-33(41)34(24-32)55(51,52)39(42,43)44/h5-17,23-24,45H,3-4,18-22H2,1-2H3,(H,49,50)
• InChIKey: KGNVFCYMAYTNEJ-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 129.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.33
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The IUPAC name of 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid (CID 71504263) is 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid.

What is the SMILES notation for 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The canonical SMILES for 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid is CCCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(F)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

The InChIKey is KGNVFCYMAYTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37ClF4N4O6S2/c1-3-4-18-48-25(2)35(38(49)50)36(37(48)26-8-10-28(40)11-9-26)27-6-5-7-31(23-27)47-21-19-46(20-22-47)30-14-12-29(13-15-30)45-56(53,54)32-16-17-33(41)34(24-32)55(51,52)39(42,43)44/h5-17,23-24,45H,3-4,18-22H2,1-2H3,(H,49,50).

What are the key properties of 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid?

1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid has a molecular weight of 833.33 g/mol, XLogP of 8.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-fluoro-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 71504263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).