tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid

C21H21ClF3N5O3 — CID 139503026

About tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid

tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid (PubChem CID 139503026) has the molecular formula C21H21ClF3N5O3 and a molecular weight of 483.88 g/mol. Its IUPAC name is tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid
• PubChem CID: 139503026
• Molecular Formula: C21H21ClF3N5O3
• Molecular Weight: 483.88 g/mol
• Exact Mass: 483.13
• IUPAC Name: tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid
• SMILES: CC(C)(C)N(CCc1nc2c(F)c(F)cc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1)C(=O)O
• InChI: InChI=1S/C21H21ClF3N5O3/c1-21(2,3)30(20(31)32)7-6-15-27-17-11(9-14(24)16(25)18(17)28-15)19(29-33)26-10-4-5-13(23)12(22)8-10/h4-5,8-9,33H,6-7H2,1-3H3,(H,26,29)(H,27,28)(H,31,32)
• InChIKey: FLBVEEVHLUPKBP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 113.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.88
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid?

The IUPAC name of tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid (CID 139503026) is tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid?

The canonical SMILES for tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid is CC(C)(C)N(CCc1nc2c(F)c(F)cc(/C(=N/c3ccc(F)c(Cl)c3)NO)c2[nH]1)C(=O)O.

What is the InChIKey of tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid?

The InChIKey is FLBVEEVHLUPKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O3/c1-21(2,3)30(20(31)32)7-6-15-27-17-11(9-14(24)16(25)18(17)28-15)19(29-33)26-10-4-5-13(23)12(22)8-10/h4-5,8-9,33H,6-7H2,1-3H3,(H,26,29)(H,27,28)(H,31,32).

What are the key properties of tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid?

tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid has a molecular weight of 483.88 g/mol, XLogP of 5.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[7-[N'-(3-chloro-4-fluorophenyl)-N-hydroxycarbamimidoyl]-4,5-difluoro-1H-benzimidazol-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 139503026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).