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

C24H23ClF3NO4S — CID 161449108

IUPAC1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESO=C(CC12CC(c3csc(C4CC(OC(F)(F)F)C4)n3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H23ClF3NO4S/c25-13-1-2-18-15(5-13)16(30)6-19(32-18)17(31)7-22-9-23(10-22,11-22)20-8-34-21(29-20)12-3-14(4-12)33-24(26,27)28/h1-2,5,8,12,14,16,19,30H,3-4,6-7,9-11H2/t12?,14?,16-,19-,22?,23?/m1/s1
InChIKeyWAHFASZDKJUIEJ-MCFKKPLWSA-N
MW513.97 g/mol
LogP5.84
Rot. Bonds6

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

1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone (PubChem CID 161449108) has the molecular formula C24H23ClF3NO4S and a molecular weight of 513.97 g/mol. Its IUPAC name is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-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-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
PubChem CID161449108
Molecular FormulaC24H23ClF3NO4S
Molecular Weight513.97 g/mol
Exact Mass513.10
IUPAC Name1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESO=C(CC12CC(c3csc(C4CC(OC(F)(F)F)C4)n3)(C1)C2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H23ClF3NO4S/c25-13-1-2-18-15(5-13)16(30)6-19(32-18)17(31)7-22-9-23(10-22,11-22)20-8-34-21(29-20)12-3-14(4-12)33-24(26,27)28/h1-2,5,8,12,14,16,19,30H,3-4,6-7,9-11H2/t12?,14?,16-,19-,22?,23?/m1/s1
InChIKeyWAHFASZDKJUIEJ-MCFKKPLWSA-N
XLogP5.84
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.97
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-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-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-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-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone (CID 161449108) is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-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-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-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-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone is O=C(CC12CC(c3csc(C4CC(OC(F)(F)F)C4)n3)(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-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?
The InChIKey is WAHFASZDKJUIEJ-MCFKKPLWSA-N. The full InChI is InChI=1S/C24H23ClF3NO4S/c25-13-1-2-18-15(5-13)16(30)6-19(32-18)17(31)7-22-9-23(10-22,11-22)20-8-34-21(29-20)12-3-14(4-12)33-24(26,27)28/h1-2,5,8,12,14,16,19,30H,3-4,6-7,9-11H2/t12?,14?,16-,19-,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-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?
1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone has a molecular weight of 513.97 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[2-[3-(trifluoromethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone is sourced from PubChem (CID 161449108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).