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1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol

C26H24F6N4O3 — CID 171759157

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol
SMILESOC1(COc2ccc(C34CC(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CC(F)(F)C1
InChIInChI=1S/C26H24F6N4O3/c27-17-3-6-19(20(28)7-17)25(38,13-36-15-33-34-35-36)26(31,32)22-8-21(9-22,10-22)16-1-4-18(5-2-16)39-14-23(37)11-24(29,30)12-23/h1-7,15,37-38H,8-14H2/t21?,22?,25-/m0/s1
InChIKeyALRPGOHKKAJDLL-OWWUNANSSA-N
MW554.49 g/mol
LogP4.14
Rot. Bonds9

About 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol

1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol (PubChem CID 171759157) has the molecular formula C26H24F6N4O3 and a molecular weight of 554.49 g/mol. Its IUPAC name is 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol.

Molecular Properties

Compound Name1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol
PubChem CID171759157
Molecular FormulaC26H24F6N4O3
Molecular Weight554.49 g/mol
Exact Mass554.18
IUPAC Name1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol
SMILESOC1(COc2ccc(C34CC(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CC(F)(F)C1
InChIInChI=1S/C26H24F6N4O3/c27-17-3-6-19(20(28)7-17)25(38,13-36-15-33-34-35-36)26(31,32)22-8-21(9-22,10-22)16-1-4-18(5-2-16)39-14-23(37)11-24(29,30)12-23/h1-7,15,37-38H,8-14H2/t21?,22?,25-/m0/s1
InChIKeyALRPGOHKKAJDLL-OWWUNANSSA-N
XLogP4.14
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol?
The IUPAC name of 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol (CID 171759157) is 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol.
What is the SMILES notation for 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol?
The canonical SMILES for 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol is OC1(COc2ccc(C34CC(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)(C3)C4)cc2)CC(F)(F)C1.
What is the InChIKey of 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol?
The InChIKey is ALRPGOHKKAJDLL-OWWUNANSSA-N. The full InChI is InChI=1S/C26H24F6N4O3/c27-17-3-6-19(20(28)7-17)25(38,13-36-15-33-34-35-36)26(31,32)22-8-21(9-22,10-22)16-1-4-18(5-2-16)39-14-23(37)11-24(29,30)12-23/h1-7,15,37-38H,8-14H2/t21?,22?,25-/m0/s1.
What are the key properties of 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol?
1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol has a molecular weight of 554.49 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol is sourced from PubChem (CID 171759157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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