4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol

C22H21F2N3O2 — CID 171760001

IUPAC4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol
SMILESOc1ccc(C23CC(CC(O)(Cn4cncn4)c4ccc(F)cc4F)(C2)C3)cc1
InChIInChI=1S/C22H21F2N3O2/c23-16-3-6-18(19(24)7-16)22(29,12-27-14-25-13-26-27)11-20-8-21(9-20,10-20)15-1-4-17(28)5-2-15/h1-7,13-14,28-29H,8-12H2
InChIKeyRJHSLLMIZZGAOA-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.66
Rot. Bonds6

About 4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol

4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol (PubChem CID 171760001) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol.

Molecular Properties

Compound Name4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol
PubChem CID171760001
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol
SMILESOc1ccc(C23CC(CC(O)(Cn4cncn4)c4ccc(F)cc4F)(C2)C3)cc1
InChIInChI=1S/C22H21F2N3O2/c23-16-3-6-18(19(24)7-16)22(29,12-27-14-25-13-26-27)11-20-8-21(9-20,10-20)15-1-4-17(28)5-2-15/h1-7,13-14,28-29H,8-12H2
InChIKeyRJHSLLMIZZGAOA-UHFFFAOYSA-N
XLogP3.66
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759280
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
2-(2,4-difluorophenyl)-1-imidazol-1-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10447794
4-[2-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazol-3-yl]ethenyl]phenol
CID 135970796
2-(2,4-difluorophenyl)-1-[4-(pyridin-4-ylmethoxy)piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 101415903
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-5-trimethylsilylpentan-2-ol
CID 11121337
2-(2,4-difluorophenyl)-1-[methyl(piperidin-4-yl)amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 50907306
2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196921
(2S)-2-(2,4-difluorophenyl)-1-(4-ethylidenepiperidin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 145196912
2-(2,4-difluorophenyl)-1-[3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-bicyclo[1.1.1]pentanyl]-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 171759504
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759956

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol?
The IUPAC name of 4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol (CID 171760001) is 4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol.
What is the SMILES notation for 4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol?
The canonical SMILES for 4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol is Oc1ccc(C23CC(CC(O)(Cn4cncn4)c4ccc(F)cc4F)(C2)C3)cc1.
What is the InChIKey of 4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol?
The InChIKey is RJHSLLMIZZGAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-16-3-6-18(19(24)7-16)22(29,12-27-14-25-13-26-27)11-20-8-21(9-20,10-20)15-1-4-17(28)5-2-15/h1-7,13-14,28-29H,8-12H2.
What are the key properties of 4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol?
4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol has a molecular weight of 397.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol is sourced from PubChem (CID 171760001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).