2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide

C28H21F3N6O2S — CID 3190305

About 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide

2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide (PubChem CID 3190305) has the molecular formula C28H21F3N6O2S and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
• PubChem CID: 3190305
• Molecular Formula: C28H21F3N6O2S
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.14
• IUPAC Name: 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide
• SMILES: O=C(NCc1ccc(F)cc1)C(c1cccs1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1
• InChI: InChI=1S/C28H21F3N6O2S/c29-20-7-3-18(4-8-20)16-32-28(39)26(24-2-1-15-40-24)37(23-13-11-22(31)12-14-23)25(38)17-36-34-27(33-35-36)19-5-9-21(30)10-6-19/h1-15,26H,16-17H2,(H,32,39)
• InChIKey: PFVZCORDAAJJHU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?

The IUPAC name of 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide (CID 3190305) is 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide.

What is the SMILES notation for 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?

The canonical SMILES for 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide is O=C(NCc1ccc(F)cc1)C(c1cccs1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(F)cc1.

What is the InChIKey of 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?

The InChIKey is PFVZCORDAAJJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O2S/c29-20-7-3-18(4-8-20)16-32-28(39)26(24-2-1-15-40-24)37(23-13-11-22(31)12-14-23)25(38)17-36-34-27(33-35-36)19-5-9-21(30)10-6-19/h1-15,26H,16-17H2,(H,32,39).

What are the key properties of 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide?

2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide has a molecular weight of 562.58 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-[(4-fluorophenyl)methyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 3190305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).