3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide

C26H20F4N8O4S — CID 21218700

About 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide

3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (PubChem CID 21218700) has the molecular formula C26H20F4N8O4S and a molecular weight of 616.56 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
• PubChem CID: 21218700
• Molecular Formula: C26H20F4N8O4S
• Molecular Weight: 616.56 g/mol
• Exact Mass: 616.13
• IUPAC Name: 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(=O)(=O)C(F)(F)F)cc3F)C2)c1
• InChI: InChI=1S/C26H20F4N8O4S/c27-19-11-15(18-6-1-2-7-22(18)43(40,41)26(28,29)30)8-9-20(19)34-24(39)25(13-38-14-33-36-37-38)12-21(35-42-25)16-4-3-5-17(10-16)23(31)32/h1-11,14H,12-13H2,(H3,31,32)(H,34,39)
• InChIKey: CWGQHSIZWSJILC-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 178.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide (CID 21218700) is 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is [H]/N=C(\N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(=O)(=O)C(F)(F)F)cc3F)C2)c1.

What is the InChIKey of 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

The InChIKey is CWGQHSIZWSJILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N8O4S/c27-19-11-15(18-6-1-2-7-22(18)43(40,41)26(28,29)30)8-9-20(19)34-24(39)25(13-38-14-33-36-37-38)12-21(35-42-25)16-4-3-5-17(10-16)23(31)32/h1-11,14H,12-13H2,(H3,31,32)(H,34,39).

What are the key properties of 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide?

3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide has a molecular weight of 616.56 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carbamimidoylphenyl)-N-[2-fluoro-4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]-5-(tetrazol-1-ylmethyl)-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 21218700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).