(2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate

C29H29F3N4O6S — CID 87746721

About (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate

(2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate (PubChem CID 87746721) has the molecular formula C29H29F3N4O6S and a molecular weight of 618.63 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate
• PubChem CID: 87746721
• Molecular Formula: C29H29F3N4O6S
• Molecular Weight: 618.63 g/mol
• Exact Mass: 618.18
• IUPAC Name: (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate
• SMILES: CC(C)(CCn1cnc2cc(C(=O)OC(=O)C(F)(F)F)ccc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C29H29F3N4O6S/c1-28(2,13-14-36-18-33-23-16-20(11-12-24(23)36)26(38)42-27(39)29(30,31)32)34-17-25(37)19-7-6-8-21(15-19)35-43(40,41)22-9-4-3-5-10-22/h3-12,15-16,18,25,34-35,37H,13-14,17H2,1-2H3
• InChIKey: QSWIWVIYKAZWMB-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 139.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.63
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate (CID 87746721) is (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate is CC(C)(CCn1cnc2cc(C(=O)OC(=O)C(F)(F)F)ccc21)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate?

The InChIKey is QSWIWVIYKAZWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O6S/c1-28(2,13-14-36-18-33-23-16-20(11-12-24(23)36)26(38)42-27(39)29(30,31)32)34-17-25(37)19-7-6-8-21(15-19)35-43(40,41)22-9-4-3-5-10-22/h3-12,15-16,18,25,34-35,37H,13-14,17H2,1-2H3.

What are the key properties of (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate?

(2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate has a molecular weight of 618.63 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 87746721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).