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

C24H20F8N4O3 — CID 171759835

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

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759835) has the molecular formula C24H20F8N4O3 and a molecular weight of 564.43 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]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-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 171759835
• Molecular Formula: C24H20F8N4O3
• Molecular Weight: 564.43 g/mol
• Exact Mass: 564.14
• IUPAC Name: (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
• SMILES: O[C@H](COc1ccc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1F)C(F)(F)F
• InChI: InChI=1S/C24H20F8N4O3/c25-14-2-3-15(16(26)6-14)22(38,11-36-12-33-34-35-36)24(31,32)21-8-20(9-21,10-21)13-1-4-18(17(27)5-13)39-7-19(37)23(28,29)30/h1-6,12,19,37-38H,7-11H2/t19-,20?,21?,22-/m1/s1
• InChIKey: RGZFYOYNUYCTBS-OVESXRPUSA-N
• XLogP: 4.04
• TPSA: 93.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.43
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]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-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (CID 171759835) is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]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-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]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-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is O[C@H](COc1ccc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1F)C(F)(F)F.

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

The InChIKey is RGZFYOYNUYCTBS-OVESXRPUSA-N. The full InChI is InChI=1S/C24H20F8N4O3/c25-14-2-3-15(16(26)6-14)22(38,11-36-12-33-34-35-36)24(31,32)21-8-20(9-21,10-21)13-1-4-18(17(27)5-13)39-7-19(37)23(28,29)30/h1-6,12,19,37-38H,7-11H2/t19-,20?,21?,22-/m1/s1.

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

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 564.43 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 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-[3-fluoro-4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).