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

C25H26ClF2NO4S — CID 161109611

IUPAC1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESCC(F)(F)OC1CC(c2nc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)cs2)C1
InChIInChI=1S/C25H26ClF2NO4S/c1-23(27,28)33-15-4-13(5-15)22-29-21(9-34-22)25-10-24(11-25,12-25)8-18(31)20-7-17(30)16-6-14(26)2-3-19(16)32-20/h2-3,6,9,13,15,17,20,30H,4-5,7-8,10-12H2,1H3/t13?,15?,17-,20-,24?,25?/m1/s1
InChIKeyUQWGHMFJFHINGF-UZXYZCFXSA-N
MW510.00 g/mol
LogP5.94
Rot. Bonds7

About 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone (PubChem CID 161109611) has the molecular formula C25H26ClF2NO4S and a molecular weight of 510.00 g/mol. Its IUPAC name is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
PubChem CID161109611
Molecular FormulaC25H26ClF2NO4S
Molecular Weight510.00 g/mol
Exact Mass509.12
IUPAC Name1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone
SMILESCC(F)(F)OC1CC(c2nc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)cs2)C1
InChIInChI=1S/C25H26ClF2NO4S/c1-23(27,28)33-15-4-13(5-15)22-29-21(9-34-22)25-10-24(11-25,12-25)8-18(31)20-7-17(30)16-6-14(26)2-3-19(16)32-20/h2-3,6,9,13,15,17,20,30H,4-5,7-8,10-12H2,1H3/t13?,15?,17-,20-,24?,25?/m1/s1
InChIKeyUQWGHMFJFHINGF-UZXYZCFXSA-N
XLogP5.94
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 55.94
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-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone (CID 161109611) is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone is CC(F)(F)OC1CC(c2nc(C34CC(CC(=O)[C@H]5C[C@@H](O)c6cc(Cl)ccc6O5)(C3)C4)cs2)C1.
What is the InChIKey of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[3-[2-[3-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone?
The InChIKey is UQWGHMFJFHINGF-UZXYZCFXSA-N. The full InChI is InChI=1S/C25H26ClF2NO4S/c1-23(27,28)33-15-4-13(5-15)22-29-21(9-34-22)25-10-24(11-25,12-25)8-18(31)20-7-17(30)16-6-14(26)2-3-19(16)32-20/h2-3,6,9,13,15,17,20,30H,4-5,7-8,10-12H2,1H3/t13?,15?,17-,20-,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-[2-[3-(1,1-difluoroethoxy)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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone has a molecular weight of 510.00 g/mol, XLogP of 5.94, 7 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-(1,1-difluoroethoxy)cyclobutyl]-1,3-thiazol-4-yl]-1-bicyclo[1.1.1]pentanyl]ethanone is sourced from PubChem (CID 161109611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).