2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C28H26FN7O — CID 95060189

About 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 95060189) has the molecular formula C28H26FN7O and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• PubChem CID: 95060189
• Molecular Formula: C28H26FN7O
• Molecular Weight: 495.56 g/mol
• Exact Mass: 495.22
• IUPAC Name: 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
• SMILES: O=C(CN1C(c2ccccc2)=C[C@@H](c2ccccc2)n2nnnc21)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H26FN7O/c29-23-11-13-24(14-12-23)33-15-17-34(18-16-33)27(37)20-35-25(21-7-3-1-4-8-21)19-26(22-9-5-2-6-10-22)36-28(35)30-31-32-36/h1-14,19,26H,15-18,20H2/t26-/m0/s1
• InChIKey: GZZCVJDYMSVGKZ-SANMLTNESA-N
• XLogP: 3.61
• TPSA: 70.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 95060189) is 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(CN1C(c2ccccc2)=C[C@@H](c2ccccc2)n2nnnc21)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

The InChIKey is GZZCVJDYMSVGKZ-SANMLTNESA-N. The full InChI is InChI=1S/C28H26FN7O/c29-23-11-13-24(14-12-23)33-15-17-34(18-16-33)27(37)20-35-25(21-7-3-1-4-8-21)19-26(22-9-5-2-6-10-22)36-28(35)30-31-32-36/h1-14,19,26H,15-18,20H2/t26-/m0/s1.

What are the key properties of 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?

2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 495.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 95060189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).