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

C25H26ClF2NO5S — CID 162096645

IUPAC1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESCC(F)(F)OC1CC(c2csc(OC34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)n2)C1
InChIInChI=1S/C25H26ClF2NO5S/c1-23(27,28)33-15-4-13(5-15)17-9-35-22(29-17)34-25-10-24(11-25,12-25)8-19(31)21-7-18(30)16-6-14(26)2-3-20(16)32-21/h2-3,6,9,13,15,18,21,30H,4-5,7-8,10-12H2,1H3/t13?,15?,18-,21-,24?,25?/m1/s1
InChIKeyWMHGIABGDTZNKQ-NLZRIUSESA-N
MW526.00 g/mol
LogP5.82
Rot. Bonds8

About 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone (PubChem CID 162096645) has the molecular formula C25H26ClF2NO5S and a molecular weight of 526.00 g/mol. Its IUPAC name is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone
PubChem CID162096645
Molecular FormulaC25H26ClF2NO5S
Molecular Weight526.00 g/mol
Exact Mass525.12
IUPAC Name1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESCC(F)(F)OC1CC(c2csc(OC34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)n2)C1
InChIInChI=1S/C25H26ClF2NO5S/c1-23(27,28)33-15-4-13(5-15)17-9-35-22(29-17)34-25-10-24(11-25,12-25)8-19(31)21-7-18(30)16-6-14(26)2-3-20(16)32-21/h2-3,6,9,13,15,18,21,30H,4-5,7-8,10-12H2,1H3/t13?,15?,18-,21-,24?,25?/m1/s1
InChIKeyWMHGIABGDTZNKQ-NLZRIUSESA-N
XLogP5.82
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.82
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-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone (CID 162096645) is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone is CC(F)(F)OC1CC(c2csc(OC34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)n2)C1.
What is the InChIKey of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[[4-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone?
The InChIKey is WMHGIABGDTZNKQ-NLZRIUSESA-N. The full InChI is InChI=1S/C25H26ClF2NO5S/c1-23(27,28)33-15-4-13(5-15)17-9-35-22(29-17)34-25-10-24(11-25,12-25)8-19(31)21-7-18(30)16-6-14(26)2-3-20(16)32-21/h2-3,6,9,13,15,18,21,30H,4-5,7-8,10-12H2,1H3/t13?,15?,18-,21-,24?,25?/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-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone has a molecular weight of 526.00 g/mol, XLogP of 5.82, 8 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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-2-yl]oxy]-1-bicyclo[1.1.1]pentanyl]ethanone is sourced from PubChem (CID 162096645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).