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

C24H22F6N4O3 — CID 171758987

IUPAC1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(COc1ccc(C23CC(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1)C(F)F
InChIInChI=1S/C24H22F6N4O3/c25-15-3-6-17(18(26)7-15)23(36,12-34-13-31-32-33-34)24(29,30)22-9-21(10-22,11-22)14-1-4-16(5-2-14)37-8-19(35)20(27)28/h1-7,13,19-20,35-36H,8-12H2
InChIKeyYECPPCFLUDOXIT-UHFFFAOYSA-N
MW528.45 g/mol
LogP3.60
Rot. Bonds10

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

1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171758987) has the molecular formula C24H22F6N4O3 and a molecular weight of 528.45 g/mol. Its IUPAC name is 1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID171758987
Molecular FormulaC24H22F6N4O3
Molecular Weight528.45 g/mol
Exact Mass528.16
IUPAC Name1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(COc1ccc(C23CC(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1)C(F)F
InChIInChI=1S/C24H22F6N4O3/c25-15-3-6-17(18(26)7-15)23(36,12-34-13-31-32-33-34)24(29,30)22-9-21(10-22,11-22)14-1-4-16(5-2-14)37-8-19(35)20(27)28/h1-7,13,19-20,35-36H,8-12H2
InChIKeyYECPPCFLUDOXIT-UHFFFAOYSA-N
XLogP3.60
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 171758987) is 1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(COc1ccc(C23CC(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1)C(F)F.
What is the InChIKey of 1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is YECPPCFLUDOXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N4O3/c25-15-3-6-17(18(26)7-15)23(36,12-34-13-31-32-33-34)24(29,30)22-9-21(10-22,11-22)14-1-4-16(5-2-14)37-8-19(35)20(27)28/h1-7,13,19-20,35-36H,8-12H2.
What are the key properties of 1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 528.45 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,3-difluoro-2-hydroxypropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171758987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).