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

C23H20F6N4O2 — CID 171759384

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

(2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (PubChem CID 171759384) has the molecular formula C23H20F6N4O2 and a molecular weight of 498.43 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• PubChem CID: 171759384
• Molecular Formula: C23H20F6N4O2
• Molecular Weight: 498.43 g/mol
• Exact Mass: 498.15
• IUPAC Name: (2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• SMILES: O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)C12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2
• InChI: InChI=1S/C23H20F6N4O2/c24-15-3-6-17(18(25)7-15)22(34,11-33-13-30-31-32-33)19(26)21-8-20(9-21,10-21)14-1-4-16(5-2-14)35-12-23(27,28)29/h1-7,13,19,34H,8-12H2/t19?,20?,21?,22-/m1/s1
• InChIKey: WTPGYXBHFOVCPO-YMOXTTMHSA-N
• XLogP: 4.24
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.43
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (CID 171759384) is (2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

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

The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)C12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2.

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

The InChIKey is WTPGYXBHFOVCPO-YMOXTTMHSA-N. The full InChI is InChI=1S/C23H20F6N4O2/c24-15-3-6-17(18(25)7-15)22(34,11-33-13-30-31-32-33)19(26)21-8-20(9-21,10-21)14-1-4-16(5-2-14)35-12-23(27,28)29/h1-7,13,19,34H,8-12H2/t19?,20?,21?,22-/m1/s1.

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

(2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol has a molecular weight of 498.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).