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

C23H23F2N3O2 — CID 171759349

IUPAC4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol
SMILESCC(C12CC(c3ccc(O)cc3)(C1)C2)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H23F2N3O2/c1-15(21-9-22(10-21,11-21)16-2-5-18(29)6-3-16)23(30,12-28-14-26-13-27-28)19-7-4-17(24)8-20(19)25/h2-8,13-15,29-30H,9-12H2,1H3
InChIKeyAHTYAQZCSWJCFK-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.91
Rot. Bonds6

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

4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol (PubChem CID 171759349) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol.

Molecular Properties

Compound Name4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol
PubChem CID171759349
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol
SMILESCC(C12CC(c3ccc(O)cc3)(C1)C2)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H23F2N3O2/c1-15(21-9-22(10-21,11-21)16-2-5-18(29)6-3-16)23(30,12-28-14-26-13-27-28)19-7-4-17(24)8-20(19)25/h2-8,13-15,29-30H,9-12H2,1H3
InChIKeyAHTYAQZCSWJCFK-UHFFFAOYSA-N
XLogP3.91
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol?
The IUPAC name of 4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol (CID 171759349) is 4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol.
What is the SMILES notation for 4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol?
The canonical SMILES for 4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol is CC(C12CC(c3ccc(O)cc3)(C1)C2)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol?
The InChIKey is AHTYAQZCSWJCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-15(21-9-22(10-21,11-21)16-2-5-18(29)6-3-16)23(30,12-28-14-26-13-27-28)19-7-4-17(24)8-20(19)25/h2-8,13-15,29-30H,9-12H2,1H3.
What are the key properties of 4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol?
4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol has a molecular weight of 411.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-bicyclo[1.1.1]pentanyl]phenol is sourced from PubChem (CID 171759349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).