4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile

C22H17F4N5O — CID 171759011

IUPAC4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile
SMILESN#Cc1ccc(C23CC(C(F)(F)C(O)(Cn4ncnn4)c4ccc(F)cc4F)(C2)C3)cc1
InChIInChI=1S/C22H17F4N5O/c23-16-5-6-17(18(24)7-16)21(32,12-31-29-13-28-30-31)22(25,26)20-9-19(10-20,11-20)15-3-1-14(8-27)2-4-15/h1-7,13,32H,9-12H2
InChIKeyFGRPAUBPBAFGFW-UHFFFAOYSA-N
MW443.40 g/mol
LogP3.47
Rot. Bonds6

About 4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile

4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile (PubChem CID 171759011) has the molecular formula C22H17F4N5O and a molecular weight of 443.40 g/mol. Its IUPAC name is 4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile
PubChem CID171759011
Molecular FormulaC22H17F4N5O
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC Name4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile
SMILESN#Cc1ccc(C23CC(C(F)(F)C(O)(Cn4ncnn4)c4ccc(F)cc4F)(C2)C3)cc1
InChIInChI=1S/C22H17F4N5O/c23-16-5-6-17(18(24)7-16)21(32,12-31-29-13-28-30-31)22(25,26)20-9-19(10-20,11-20)15-3-1-14(8-27)2-4-15/h1-7,13,32H,9-12H2
InChIKeyFGRPAUBPBAFGFW-UHFFFAOYSA-N
XLogP3.47
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile?
The IUPAC name of 4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile (CID 171759011) is 4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile?
The canonical SMILES for 4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile is N#Cc1ccc(C23CC(C(F)(F)C(O)(Cn4ncnn4)c4ccc(F)cc4F)(C2)C3)cc1.
What is the InChIKey of 4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile?
The InChIKey is FGRPAUBPBAFGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O/c23-16-5-6-17(18(24)7-16)21(32,12-31-29-13-28-30-31)22(25,26)20-9-19(10-20,11-20)15-3-1-14(8-27)2-4-15/h1-7,13,32H,9-12H2.
What are the key properties of 4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile?
4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile has a molecular weight of 443.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-2-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile is sourced from PubChem (CID 171759011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).