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

C24H21F7N4O3 — CID 171759779

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

(2S)-2-(2,5-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (PubChem CID 171759779) has the molecular formula C24H21F7N4O3 and a molecular weight of 546.44 g/mol. Its IUPAC name is (2S)-2-(2,5-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-(2,5-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• PubChem CID: 171759779
• Molecular Formula: C24H21F7N4O3
• Molecular Weight: 546.44 g/mol
• Exact Mass: 546.15
• IUPAC Name: (2S)-2-(2,5-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• SMILES: O[C@H](COc1ccc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4cc(F)ccc4F)(C2)C3)cc1)C(F)(F)F
• InChI: InChI=1S/C24H21F7N4O3/c25-15-3-6-18(26)17(7-15)22(37,12-35-13-32-33-34-35)24(30,31)21-9-20(10-21,11-21)14-1-4-16(5-2-14)38-8-19(36)23(27,28)29/h1-7,13,19,36-37H,8-12H2/t19-,20?,21?,22-/m1/s1
• InChIKey: JLJQFXLXBCJZNP-OVESXRPUSA-N
• XLogP: 3.90
• TPSA: 93.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.44
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(2,5-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (CID 171759779) is (2S)-2-(2,5-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

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

The canonical SMILES for (2S)-2-(2,5-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is O[C@H](COc1ccc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4cc(F)ccc4F)(C2)C3)cc1)C(F)(F)F.

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

The InChIKey is JLJQFXLXBCJZNP-OVESXRPUSA-N. The full InChI is InChI=1S/C24H21F7N4O3/c25-15-3-6-18(26)17(7-15)22(37,12-35-13-32-33-34-35)24(30,31)21-9-20(10-21,11-21)14-1-4-16(5-2-14)38-8-19(36)23(27,28)29/h1-7,13,19,36-37H,8-12H2/t19-,20?,21?,22-/m1/s1.

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

(2S)-2-(2,5-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol has a molecular weight of 546.44 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,5-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).