tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate

C24H30F3N7O4 — CID 165146903

About tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate

tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate (PubChem CID 165146903) has the molecular formula C24H30F3N7O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate
• PubChem CID: 165146903
• Molecular Formula: C24H30F3N7O4
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.23
• IUPAC Name: tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate
• SMILES: CCn1nc(C(F)(F)F)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H30F3N7O4/c1-5-34-17(13-18(32-34)24(25,26)27)20(36)31-21-30-15-12-14(19(28)35)8-9-16(15)33(21)11-7-6-10-29-22(37)38-23(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,28,35)(H,29,37)(H,30,31,36)
• InChIKey: YAKIEXKSMUDCIE-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 146.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate (CID 165146903) is tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate is CCn1nc(C(F)(F)F)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate?

The InChIKey is YAKIEXKSMUDCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O4/c1-5-34-17(13-18(32-34)24(25,26)27)20(36)31-21-30-15-12-14(19(28)35)8-9-16(15)33(21)11-7-6-10-29-22(37)38-23(2,3)4/h8-9,12-13H,5-7,10-11H2,1-4H3,(H2,28,35)(H,29,37)(H,30,31,36).

What are the key properties of tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate?

tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate has a molecular weight of 537.54 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[5-carbamoyl-2-[[1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]benzimidazol-1-yl]butyl]carbamate is sourced from PubChem (CID 165146903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).