(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]propan-2-ol

C24H22F5N3O2 — CID 171759280

IUPAC(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]propan-2-ol
SMILESO[C@@](Cn1cncn1)(CC12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2)c1ccc(F)cc1F
InChIInChI=1S/C24H22F5N3O2/c25-17-3-6-19(20(26)7-17)23(33,12-32-15-30-14-31-32)11-21-8-22(9-21,10-21)16-1-4-18(5-2-16)34-13-24(27,28)29/h1-7,14-15,33H,8-13H2/t21?,22?,23-/m1/s1
InChIKeyFABDCDQYOMSWAN-XPPIMPSXSA-N
MW479.45 g/mol
LogP4.90
Rot. Bonds8

About (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]propan-2-ol

(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]propan-2-ol (PubChem CID 171759280) has the molecular formula C24H22F5N3O2 and a molecular weight of 479.45 g/mol. Its IUPAC name is (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]propan-2-ol.

Molecular Properties

Compound Name(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]propan-2-ol
PubChem CID171759280
Molecular FormulaC24H22F5N3O2
Molecular Weight479.45 g/mol
Exact Mass479.16
IUPAC Name(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]propan-2-ol
SMILESO[C@@](Cn1cncn1)(CC12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2)c1ccc(F)cc1F
InChIInChI=1S/C24H22F5N3O2/c25-17-3-6-19(20(26)7-17)23(33,12-32-15-30-14-31-32)11-21-8-22(9-21,10-21)16-1-4-18(5-2-16)34-13-24(27,28)29/h1-7,14-15,33H,8-13H2/t21?,22?,23-/m1/s1
InChIKeyFABDCDQYOMSWAN-XPPIMPSXSA-N
XLogP4.90
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenol
CID 171760001
(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-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-(2,2,2-trifluoroethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759266
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2R)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759956
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
3-[[4-[3-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]phenoxy]methyl]oxetan-3-ol
CID 171759867
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
(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
(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
(2R)-2-(2,5-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
CID 171759036
(2R)-2-(2,4-difluorophenyl)-4-[[(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butyl]disulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54205825
N-(4-chlorophenyl)-4-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]piperazine-1-carboxamide
CID 10120645

Frequently Asked Questions

What is the IUPAC name of (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]propan-2-ol?
The IUPAC name of (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]propan-2-ol (CID 171759280) is (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]propan-2-ol.
What is the SMILES notation for (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]propan-2-ol?
The canonical SMILES for (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]propan-2-ol is O[C@@](Cn1cncn1)(CC12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2)c1ccc(F)cc1F.
What is the InChIKey of (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]propan-2-ol?
The InChIKey is FABDCDQYOMSWAN-XPPIMPSXSA-N. The full InChI is InChI=1S/C24H22F5N3O2/c25-17-3-6-19(20(26)7-17)23(33,12-32-15-30-14-31-32)11-21-8-22(9-21,10-21)16-1-4-18(5-2-16)34-13-24(27,28)29/h1-7,14-15,33H,8-13H2/t21?,22?,23-/m1/s1.
What are the key properties of (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]propan-2-ol?
(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]propan-2-ol has a molecular weight of 479.45 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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]propan-2-ol is sourced from PubChem (CID 171759280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).