(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

C26H28F4N6O — CID 171759000

About (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759000) has the molecular formula C26H28F4N6O and a molecular weight of 516.54 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 171759000
• Molecular Formula: C26H28F4N6O
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.23
• IUPAC Name: (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
• SMILES: CN1CCN(c2ccc(C34CC(C(F)(F)[C@@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CC1
• InChI: InChI=1S/C26H28F4N6O/c1-34-8-10-35(11-9-34)20-5-2-18(3-6-20)23-13-24(14-23,15-23)26(29,30)25(37,16-36-17-31-32-33-36)21-7-4-19(27)12-22(21)28/h2-7,12,17,37H,8-11,13-16H2,1H3/t23?,24?,25-/m1/s1
• InChIKey: OQEGNPAEBMGYHE-DDJHWDJXSA-N
• XLogP: 3.35
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (CID 171759000) is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is CN1CCN(c2ccc(C34CC(C(F)(F)[C@@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CC1.

What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is OQEGNPAEBMGYHE-DDJHWDJXSA-N. The full InChI is InChI=1S/C26H28F4N6O/c1-34-8-10-35(11-9-34)20-5-2-18(3-6-20)23-13-24(14-23,15-23)26(29,30)25(37,16-36-17-31-32-33-36)21-7-4-19(27)12-22(21)28/h2-7,12,17,37H,8-11,13-16H2,1H3/t23?,24?,25-/m1/s1.

What are the key properties of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 516.54 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).