5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid

C22H20ClFN8O3 — CID 123666461

About 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 123666461) has the molecular formula C22H20ClFN8O3 and a molecular weight of 498.91 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
• PubChem CID: 123666461
• Molecular Formula: C22H20ClFN8O3
• Molecular Weight: 498.91 g/mol
• Exact Mass: 498.13
• IUPAC Name: 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
• SMILES: O=C(NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(Cc1nn[nH]n1)C(=O)O)c1cn[nH]n1
• InChI: InChI=1S/C22H20ClFN8O3/c23-15-5-6-18(24)17(10-15)13-3-1-12(2-4-13)7-16(26-21(33)19-11-25-30-27-19)8-14(22(34)35)9-20-28-31-32-29-20/h1-6,10-11,14,16H,7-9H2,(H,26,33)(H,34,35)(H,25,27,30)(H,28,29,31,32)
• InChIKey: MRRNMXHHHZNSHA-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 162.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.91
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 123666461) is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid.

What is the SMILES notation for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The canonical SMILES for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid is O=C(NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(Cc1nn[nH]n1)C(=O)O)c1cn[nH]n1.

What is the InChIKey of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid?

The InChIKey is MRRNMXHHHZNSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN8O3/c23-15-5-6-18(24)17(10-15)13-3-1-12(2-4-13)7-16(26-21(33)19-11-25-30-27-19)8-14(22(34)35)9-20-28-31-32-29-20/h1-6,10-11,14,16H,7-9H2,(H,26,33)(H,34,35)(H,25,27,30)(H,28,29,31,32).

What are the key properties of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid?

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 498.91 g/mol, XLogP of 2.45, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 123666461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).