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

C27H32F3N5O4 — CID 134459835

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

tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate (PubChem CID 134459835) has the molecular formula C27H32F3N5O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate
• PubChem CID: 134459835
• Molecular Formula: C27H32F3N5O4
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.24
• IUPAC Name: tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate
• SMILES: COC(O)c1cccc(Nc2nc3cc(C#N)c(C(F)(F)F)cc3n2CCCCCNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H32F3N5O4/c1-26(2,3)39-25(37)32-11-6-5-7-12-35-22-15-20(27(28,29)30)18(16-31)14-21(22)34-24(35)33-19-10-8-9-17(13-19)23(36)38-4/h8-10,13-15,23,36H,5-7,11-12H2,1-4H3,(H,32,37)(H,33,34)
• InChIKey: BJIQTIOGAOOUGX-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 121.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate (CID 134459835) is tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate is COC(O)c1cccc(Nc2nc3cc(C#N)c(C(F)(F)F)cc3n2CCCCCNC(=O)OC(C)(C)C)c1.

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

The InChIKey is BJIQTIOGAOOUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O4/c1-26(2,3)39-25(37)32-11-6-5-7-12-35-22-15-20(27(28,29)30)18(16-31)14-21(22)34-24(35)33-19-10-8-9-17(13-19)23(36)38-4/h8-10,13-15,23,36H,5-7,11-12H2,1-4H3,(H,32,37)(H,33,34).

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

tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate has a molecular weight of 547.58 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-cyano-2-[3-[hydroxy(methoxy)methyl]anilino]-6-(trifluoromethyl)benzimidazol-1-yl]pentyl]carbamate is sourced from PubChem (CID 134459835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).