(2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol

C24H23F5N4O2 — CID 171759347

IUPAC(2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol
SMILESCC(C12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2)[C@@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIInChI=1S/C24H23F5N4O2/c1-15(23(34,12-33-14-30-31-32-33)19-7-4-17(25)8-20(19)26)21-9-22(10-21,11-21)16-2-5-18(6-3-16)35-13-24(27,28)29/h2-8,14-15,34H,9-13H2,1H3/t15?,21?,22?,23-/m0/s1
InChIKeyIROHKIOBWGGVOI-SQTKTLBCSA-N
MW494.46 g/mol
LogP4.54
Rot. Bonds8

About (2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol

(2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol (PubChem CID 171759347) has the molecular formula C24H23F5N4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol.

Molecular Properties

Compound Name(2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol
PubChem CID171759347
Molecular FormulaC24H23F5N4O2
Molecular Weight494.46 g/mol
Exact Mass494.17
IUPAC Name(2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol
SMILESCC(C12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2)[C@@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIInChI=1S/C24H23F5N4O2/c1-15(23(34,12-33-14-30-31-32-33)19-7-4-17(25)8-20(19)26)21-9-22(10-21,11-21)16-2-5-18(6-3-16)35-13-24(27,28)29/h2-8,14-15,34H,9-13H2,1H3/t15?,21?,22?,23-/m0/s1
InChIKeyIROHKIOBWGGVOI-SQTKTLBCSA-N
XLogP4.54
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,4-difluorophenyl)-1-fluoro-3-(tetrazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759384
(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]butan-2-ol
CID 171759461
2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759422
4-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-2-methylbutan-2-ol
CID 171759870
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
1-[3-[4-(difluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759057
1-[[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]-3,3-difluorocyclobutan-1-ol
CID 171759157
(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759869
2-[4-[3-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]propanenitrile
CID 171759300
(2S)-1-[3-[4-[(2S)-2-cyclopropyl-2-hydroxyethoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 171759085
(2R)-1-[4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]-4,4-difluorobutan-2-ol
CID 171758964
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-(4-fluorophenyl)-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
CID 171759029

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol?
The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol (CID 171759347) is (2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol.
What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol?
The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol is CC(C12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2)[C@@](O)(Cn1cnnn1)c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol?
The InChIKey is IROHKIOBWGGVOI-SQTKTLBCSA-N. The full InChI is InChI=1S/C24H23F5N4O2/c1-15(23(34,12-33-14-30-31-32-33)19-7-4-17(25)8-20(19)26)21-9-22(10-21,11-21)16-2-5-18(6-3-16)35-13-24(27,28)29/h2-8,14-15,34H,9-13H2,1H3/t15?,21?,22?,23-/m0/s1.
What are the key properties of (2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol?
(2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol has a molecular weight of 494.46 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-difluorophenyl)-1-(tetrazol-1-yl)-3-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]butan-2-ol is sourced from PubChem (CID 171759347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).