1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone

C24H24ClF3N2O6 — CID 161202962

IUPAC1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESO=C(C[C@@H]1C[C@@H]2O[C@H]1C[C@H]2c1nnc(C2CC(OC(F)(F)F)C2)o1)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H24ClF3N2O6/c25-12-1-2-18-14(7-12)16(31)9-21(33-18)17(32)5-10-6-20-15(8-19(10)34-20)23-30-29-22(35-23)11-3-13(4-11)36-24(26,27)28/h1-2,7,10-11,13,15-16,19-21,31H,3-6,8-9H2/t10-,11?,13?,15-,16+,19+,20+,21+/m1/s1
InChIKeyUVFNHBLJGPYTBE-UMGDXHBKSA-N
MW528.91 g/mol
LogP4.61
Rot. Bonds6

About 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 161202962) has the molecular formula C24H24ClF3N2O6 and a molecular weight of 528.91 g/mol. Its IUPAC name is 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID161202962
Molecular FormulaC24H24ClF3N2O6
Molecular Weight528.91 g/mol
Exact Mass528.13
IUPAC Name1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESO=C(C[C@@H]1C[C@@H]2O[C@H]1C[C@H]2c1nnc(C2CC(OC(F)(F)F)C2)o1)[C@@H]1C[C@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H24ClF3N2O6/c25-12-1-2-18-14(7-12)16(31)9-21(33-18)17(32)5-10-6-20-15(8-19(10)34-20)23-30-29-22(35-23)11-3-13(4-11)36-24(26,27)28/h1-2,7,10-11,13,15-16,19-21,31H,3-6,8-9H2/t10-,11?,13?,15-,16+,19+,20+,21+/m1/s1
InChIKeyUVFNHBLJGPYTBE-UMGDXHBKSA-N
XLogP4.61
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.91
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-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-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone (CID 161202962) is 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone is O=C(C[C@@H]1C[C@@H]2O[C@H]1C[C@H]2c1nnc(C2CC(OC(F)(F)F)C2)o1)[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-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is UVFNHBLJGPYTBE-UMGDXHBKSA-N. The full InChI is InChI=1S/C24H24ClF3N2O6/c25-12-1-2-18-14(7-12)16(31)9-21(33-18)17(32)5-10-6-20-15(8-19(10)34-20)23-30-29-22(35-23)11-3-13(4-11)36-24(26,27)28/h1-2,7,10-11,13,15-16,19-21,31H,3-6,8-9H2/t10-,11?,13?,15-,16+,19+,20+,21+/m1/s1.
What are the key properties of 1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(2S,4S)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 528.91 g/mol, XLogP of 4.61, 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-[(1S,2S,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 161202962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).