tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate

C26H31F3N6O4 — CID 134459841

About tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate

tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate (PubChem CID 134459841) has the molecular formula C26H31F3N6O4 and a molecular weight of 548.57 g/mol. Its IUPAC name is tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate
• PubChem CID: 134459841
• Molecular Formula: C26H31F3N6O4
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.24
• IUPAC Name: tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCCCn1c(Nc2cccc(C(O)NO)c2)nc2cc(C#N)c(C(F)(F)F)cc21
• InChI: InChI=1S/C26H31F3N6O4/c1-25(2,3)39-24(37)31-10-5-4-6-11-35-21-14-19(26(27,28)29)17(15-30)13-20(21)33-23(35)32-18-9-7-8-16(12-18)22(36)34-38/h7-9,12-14,22,34,36,38H,4-6,10-11H2,1-3H3,(H,31,37)(H,32,33)
• InChIKey: XUKPQHMZWCRZFW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 144.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate?

The IUPAC name of tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate (CID 134459841) is tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCCn1c(Nc2cccc(C(O)NO)c2)nc2cc(C#N)c(C(F)(F)F)cc21.

What is the InChIKey of tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate?

The InChIKey is XUKPQHMZWCRZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O4/c1-25(2,3)39-24(37)31-10-5-4-6-11-35-21-14-19(26(27,28)29)17(15-30)13-20(21)33-23(35)32-18-9-7-8-16(12-18)22(36)34-38/h7-9,12-14,22,34,36,38H,4-6,10-11H2,1-3H3,(H,31,37)(H,32,33).

What are the key properties of tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate?

tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate has a molecular weight of 548.57 g/mol, XLogP of 5.34, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-cyano-2-[3-[hydroxy-(hydroxyamino)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate is sourced from PubChem (CID 134459841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).