1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone

C23H24ClF3N2O6 — CID 159853823

IUPAC1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone
SMILESO=C(C[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)OC1)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H24ClF3N2O6/c24-13-2-4-18-15(8-13)16(30)9-20(33-18)17(31)5-11-1-3-19(32-10-11)22-29-28-21(34-22)12-6-14(7-12)35-23(25,26)27/h2,4,8,11-12,14,16,19-20,30H,1,3,5-7,9-10H2/t11-,12?,14?,16-,19-,20-/m0/s1
InChIKeyNQGSWFTUGNDMDL-KCJOFCLISA-N
MW516.90 g/mol
LogP4.82
Rot. Bonds6

About 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone

1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone (PubChem CID 159853823) has the molecular formula C23H24ClF3N2O6 and a molecular weight of 516.90 g/mol. Its IUPAC name is 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone
PubChem CID159853823
Molecular FormulaC23H24ClF3N2O6
Molecular Weight516.90 g/mol
Exact Mass516.13
IUPAC Name1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone
SMILESO=C(C[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)OC1)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C23H24ClF3N2O6/c24-13-2-4-18-15(8-13)16(30)9-20(33-18)17(31)5-11-1-3-19(32-10-11)22-29-28-21(34-22)12-6-14(7-12)35-23(25,26)27/h2,4,8,11-12,14,16,19-20,30H,1,3,5-7,9-10H2/t11-,12?,14?,16-,19-,20-/m0/s1
InChIKeyNQGSWFTUGNDMDL-KCJOFCLISA-N
XLogP4.82
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.90
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone (CID 159853823) is 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone is O=C(C[C@@H]1CC[C@@H](c2nnc(C3CC(OC(F)(F)F)C3)o2)OC1)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone?
The InChIKey is NQGSWFTUGNDMDL-KCJOFCLISA-N. The full InChI is InChI=1S/C23H24ClF3N2O6/c24-13-2-4-18-15(8-13)16(30)9-20(33-18)17(31)5-11-1-3-19(32-10-11)22-29-28-21(34-22)12-6-14(7-12)35-23(25,26)27/h2,4,8,11-12,14,16,19-20,30H,1,3,5-7,9-10H2/t11-,12?,14?,16-,19-,20-/m0/s1.
What are the key properties of 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone?
1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone has a molecular weight of 516.90 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(3S,6S)-6-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]oxan-3-yl]ethanone is sourced from PubChem (CID 159853823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).