(2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C22H16F6N4O3 — CID 171759585

About (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

(2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759585) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 171759585
• Molecular Formula: C22H16F6N4O3
• Molecular Weight: 498.38 g/mol
• Exact Mass: 498.11
• IUPAC Name: (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc4c(c3)OC(F)(F)O4)(C1)C2
• InChI: InChI=1S/C22H16F6N4O3/c23-13-2-3-14(15(24)6-13)20(33,10-32-11-29-30-31-32)21(25,26)19-7-18(8-19,9-19)12-1-4-16-17(5-12)35-22(27,28)34-16/h1-6,11,33H,7-10H2/t18?,19?,20-/m1/s1
• InChIKey: LQUHGHYAHAPPFH-SOAGJPPSSA-N
• XLogP: 3.92
• TPSA: 82.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.38
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 171759585) is (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc4c(c3)OC(F)(F)O4)(C1)C2.

What is the InChIKey of (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is LQUHGHYAHAPPFH-SOAGJPPSSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c23-13-2-3-14(15(24)6-13)20(33,10-32-11-29-30-31-32)21(25,26)19-7-18(8-19,9-19)12-1-4-16-17(5-12)35-22(27,28)34-16/h1-6,11,33H,7-10H2/t18?,19?,20-/m1/s1.

What are the key properties of (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

(2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 498.38 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).