1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone

C24H23ClF3NO5S — CID 161487655

IUPAC1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESO=C(CC12CC(Oc3nc(C4CC(OC(F)(F)F)C4)cs3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H23ClF3NO5S/c25-13-1-2-19-15(5-13)17(30)6-20(32-19)18(31)7-22-9-23(10-22,11-22)34-21-29-16(8-35-21)12-3-14(4-12)33-24(26,27)28/h1-2,5,8,12,14,17,20,30H,3-4,6-7,9-11H2/t12?,14?,17-,20-,22?,23?/m1/s1
InChIKeyWFEJXAMZHFJPKL-AGVLZGAGSA-N
MW529.96 g/mol
LogP5.72
Rot. Bonds7

About 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone

1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone (PubChem CID 161487655) has the molecular formula C24H23ClF3NO5S and a molecular weight of 529.96 g/mol. Its IUPAC name is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone
PubChem CID161487655
Molecular FormulaC24H23ClF3NO5S
Molecular Weight529.96 g/mol
Exact Mass529.09
IUPAC Name1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESO=C(CC12CC(Oc3nc(C4CC(OC(F)(F)F)C4)cs3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H23ClF3NO5S/c25-13-1-2-19-15(5-13)17(30)6-20(32-19)18(31)7-22-9-23(10-22,11-22)34-21-29-16(8-35-21)12-3-14(4-12)33-24(26,27)28/h1-2,5,8,12,14,17,20,30H,3-4,6-7,9-11H2/t12?,14?,17-,20-,22?,23?/m1/s1
InChIKeyWFEJXAMZHFJPKL-AGVLZGAGSA-N
XLogP5.72
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.96
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone?
The IUPAC name of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone (CID 161487655) is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone?
The canonical SMILES for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone is O=C(CC12CC(Oc3nc(C4CC(OC(F)(F)F)C4)cs3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone?
The InChIKey is WFEJXAMZHFJPKL-AGVLZGAGSA-N. The full InChI is InChI=1S/C24H23ClF3NO5S/c25-13-1-2-19-15(5-13)17(30)6-20(32-19)18(31)7-22-9-23(10-22,11-22)34-21-29-16(8-35-21)12-3-14(4-12)33-24(26,27)28/h1-2,5,8,12,14,17,20,30H,3-4,6-7,9-11H2/t12?,14?,17-,20-,22?,23?/m1/s1.
What are the key properties of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone?
1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone has a molecular weight of 529.96 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone is sourced from PubChem (CID 161487655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).