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

C22H17F4N5O — CID 171759915

IUPAC4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile
SMILESN#Cc1ccc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1
InChIInChI=1S/C22H17F4N5O/c23-16-5-6-17(18(24)7-16)21(32,12-31-13-28-29-30-31)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/t19?,20?,21-/m1/s1
InChIKeyOBLKOADBASTNRO-XVAXZDLZSA-N
MW443.40 g/mol
LogP3.47
Rot. Bonds6

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

4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile (PubChem CID 171759915) has the molecular formula C22H17F4N5O and a molecular weight of 443.40 g/mol. Its IUPAC name is 4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile
PubChem CID171759915
Molecular FormulaC22H17F4N5O
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC Name4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile
SMILESN#Cc1ccc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1
InChIInChI=1S/C22H17F4N5O/c23-16-5-6-17(18(24)7-16)21(32,12-31-13-28-29-30-31)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/t19?,20?,21-/m1/s1
InChIKeyOBLKOADBASTNRO-XVAXZDLZSA-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

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

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Related Compounds

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2-(2,4-Difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[4-(trifluoromethyl)phenyl]methylselanyl]propan-2-ol
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CID 10216574
(E,2R,3S)-6-[4-(difluoromethyl)phenyl]-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
CID 10223807
(E,2R,3S)-2-(2,4-difluorophenyl)-3-methyl-6-(4-methylphenyl)-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
CID 10309430
(E,2R,3S)-2-(2,4-difluorophenyl)-6-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1-(1,2,4-triazol-1-yl)hex-5-en-2-ol
CID 10310575
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1,1-Bis-(4-trifluoromethylphenyl)-2-(1,2,4-1H-triazolyl)propan-1-ol
CID 13504093
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1-(2-Fluoro-4-methylphenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile?
The IUPAC name of 4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile (CID 171759915) is 4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile.
What is the SMILES notation for 4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile?
The canonical SMILES for 4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile is N#Cc1ccc(C23CC(C(F)(F)[C@@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1.
What is the InChIKey of 4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile?
The InChIKey is OBLKOADBASTNRO-XVAXZDLZSA-N. The full InChI is InChI=1S/C22H17F4N5O/c23-16-5-6-17(18(24)7-16)21(32,12-31-13-28-29-30-31)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/t19?,20?,21-/m1/s1.
What are the key properties of 4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile?
4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-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-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzonitrile is sourced from PubChem (CID 171759915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).