(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

C25H24F5N3O2 — CID 171759461

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]butan-2-ol
SMILESCC(C12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H24F5N3O2/c1-16(24(34,12-33-15-31-14-32-33)20-7-4-18(26)8-21(20)27)22-9-23(10-22,11-22)17-2-5-19(6-3-17)35-13-25(28,29)30/h2-8,14-16,34H,9-13H2,1H3/t16?,22?,23?,24-/m0/s1
InChIKeyFIOVBIVRCMNXDM-LIPXEAEJSA-N
MW493.48 g/mol
LogP5.14
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]butan-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]butan-2-ol (PubChem CID 171759461) has the molecular formula C25H24F5N3O2 and a molecular weight of 493.48 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]butan-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]butan-2-ol
PubChem CID171759461
Molecular FormulaC25H24F5N3O2
Molecular Weight493.48 g/mol
Exact Mass493.18
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]butan-2-ol
SMILESCC(C12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H24F5N3O2/c1-16(24(34,12-33-15-31-14-32-33)20-7-4-18(26)8-21(20)27)22-9-23(10-22,11-22)17-2-5-19(6-3-17)35-13-25(28,29)30/h2-8,14-16,34H,9-13H2,1H3/t16?,22?,23?,24-/m0/s1
InChIKeyFIOVBIVRCMNXDM-LIPXEAEJSA-N
XLogP5.14
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 55.14
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]butan-2-ol with MolForge

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Related Compounds

(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-(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
(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
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
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazol-2-one
CID 3003621
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
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-3-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]imidazolidin-2-one
CID 3003628
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]tetrazol-5-one
CID 10650171
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322

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]butan-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]butan-2-ol (CID 171759461) 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]butan-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]butan-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]butan-2-ol is CC(C12CC(c3ccc(OCC(F)(F)F)cc3)(C1)C2)[C@@](O)(Cn1cncn1)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]butan-2-ol?
The InChIKey is FIOVBIVRCMNXDM-LIPXEAEJSA-N. The full InChI is InChI=1S/C25H24F5N3O2/c1-16(24(34,12-33-15-31-14-32-33)20-7-4-18(26)8-21(20)27)22-9-23(10-22,11-22)17-2-5-19(6-3-17)35-13-25(28,29)30/h2-8,14-16,34H,9-13H2,1H3/t16?,22?,23?,24-/m0/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]butan-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]butan-2-ol has a molecular weight of 493.48 g/mol, XLogP of 5.14, 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]butan-2-ol is sourced from PubChem (CID 171759461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).