N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide

C24H29F2N7 — CID 162576269

About N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide

N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide (PubChem CID 162576269) has the molecular formula C24H29F2N7 and a molecular weight of 453.54 g/mol. Its IUPAC name is N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide.

Molecular Properties

• Compound Name: N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide
• PubChem CID: 162576269
• Molecular Formula: C24H29F2N7
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.25
• IUPAC Name: N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide
• SMILES: CCCC/N=C(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)\N=C(/N)C(F)(F)CCC
• InChI: InChI=1S/C24H29F2N7/c1-3-5-15-28-21(29-23(27)24(25,26)14-4-2)16-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-30-32-33-31-22/h6-13H,3-5,14-16H2,1-2H3,(H2,27,28,29)(H,30,31,32,33)
• InChIKey: PAFBWEDUMGPODX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 105.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide?

The IUPAC name of N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide (CID 162576269) is N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide.

What is the SMILES notation for N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide?

The canonical SMILES for N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide is CCCC/N=C(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)\N=C(/N)C(F)(F)CCC.

What is the InChIKey of N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide?

The InChIKey is PAFBWEDUMGPODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7/c1-3-5-15-28-21(29-23(27)24(25,26)14-4-2)16-17-10-12-18(13-11-17)19-8-6-7-9-20(19)22-30-32-33-31-22/h6-13H,3-5,14-16H2,1-2H3,(H2,27,28,29)(H,30,31,32,33).

What are the key properties of N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide?

N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide has a molecular weight of 453.54 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide is sourced from PubChem (CID 162576269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).