(E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

C25H26F5N5O3 — CID 170072589

About (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide

(E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (PubChem CID 170072589) has the molecular formula C25H26F5N5O3 and a molecular weight of 539.51 g/mol. Its IUPAC name is (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

Molecular Properties

• Compound Name: (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
• PubChem CID: 170072589
• Molecular Formula: C25H26F5N5O3
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.20
• IUPAC Name: (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide
• SMILES: CN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)c(F)c(F)cc3[nH]2)c1=O
• InChI: InChI=1S/C25H26F5N5O3/c1-34(2)21(37)9-5-3-4-8-20(36)32-17-7-6-12-35(24(17)38)14-19-31-18-13-16(26)22(27)15(23(18)33-19)10-11-25(28,29)30/h5-7,9,12-13H,3-4,8,10-11,14H2,1-2H3,(H,31,33)(H,32,36)/b9-5+
• InChIKey: NQZDYCARQNMPNN-WEVVVXLNSA-N
• XLogP: 4.30
• TPSA: 100.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?

The IUPAC name of (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide (CID 170072589) is (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide.

What is the SMILES notation for (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?

The canonical SMILES for (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is CN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2nc3c(CCC(F)(F)F)c(F)c(F)cc3[nH]2)c1=O.

What is the InChIKey of (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?

The InChIKey is NQZDYCARQNMPNN-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H26F5N5O3/c1-34(2)21(37)9-5-3-4-8-20(36)32-17-7-6-12-35(24(17)38)14-19-31-18-13-16(26)22(27)15(23(18)33-19)10-11-25(28,29)30/h5-7,9,12-13H,3-4,8,10-11,14H2,1-2H3,(H,31,33)(H,32,36)/b9-5+.

What are the key properties of (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide?

(E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide has a molecular weight of 539.51 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N'-[1-[[5,6-difluoro-4-(3,3,3-trifluoropropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]-N,N-dimethylhept-2-enediamide is sourced from PubChem (CID 170072589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).