(E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)

C24H32F6N4O6 — CID 53364054

About (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)

(E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53364054) has the molecular formula C24H32F6N4O6 and a molecular weight of 586.53 g/mol. Its IUPAC name is (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 53364054
• Molecular Formula: C24H32F6N4O6
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.22
• IUPAC Name: (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCNC(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N4O2.2C2HF3O2/c1-4-5-7-19-22-17-14-16(9-11-20(25)23-26)8-10-18(17)24(19)13-6-12-21-15(2)3;2*3-2(4,5)1(6)7/h8-11,14-15,21,26H,4-7,12-13H2,1-3H3,(H,23,25);2*(H,6,7)/b11-9+
• InChIKey: RCTLMCASPMPVQB-OTBYXNOXSA-N
• XLogP: 4.55
• TPSA: 153.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid) (CID 53364054) is (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid) is CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCNC(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RCTLMCASPMPVQB-OTBYXNOXSA-N. The full InChI is InChI=1S/C20H30N4O2.2C2HF3O2/c1-4-5-7-19-22-17-14-16(9-11-20(25)23-26)8-10-18(17)24(19)13-6-12-21-15(2)3;2*3-2(4,5)1(6)7/h8-11,14-15,21,26H,4-7,12-13H2,1-3H3,(H,23,25);2*(H,6,7)/b11-9+;;.

What are the key properties of (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid)?

(E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.53 g/mol, XLogP of 4.55, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-butyl-1-[3-(propan-2-ylamino)propyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53364054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).