1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone

C26H28ClF3N2O5 — CID 158132074

IUPAC1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone
SMILESO=C(CC12CCC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(CC1)CC2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C26H28ClF3N2O5/c27-15-1-2-20-17(11-15)18(33)12-21(35-20)19(34)13-24-3-6-25(7-4-24,8-5-24)23-32-31-22(36-23)14-9-16(10-14)37-26(28,29)30/h1-2,11,14,16,18,21,33H,3-10,12-13H2/t14?,16?,18-,21-,24?,25?/m1/s1
InChIKeyFSWZTDXPQYLJPE-MNDPHDHGSA-N
MW540.97 g/mol
LogP5.94
Rot. Bonds6

About 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone

1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 158132074) has the molecular formula C26H28ClF3N2O5 and a molecular weight of 540.97 g/mol. Its IUPAC name is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone
PubChem CID158132074
Molecular FormulaC26H28ClF3N2O5
Molecular Weight540.97 g/mol
Exact Mass540.16
IUPAC Name1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone
SMILESO=C(CC12CCC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(CC1)CC2)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C26H28ClF3N2O5/c27-15-1-2-20-17(11-15)18(33)12-21(35-20)19(34)13-24-3-6-25(7-4-24,8-5-24)23-32-31-22(36-23)14-9-16(10-14)37-26(28,29)30/h1-2,11,14,16,18,21,33H,3-10,12-13H2/t14?,16?,18-,21-,24?,25?/m1/s1
InChIKeyFSWZTDXPQYLJPE-MNDPHDHGSA-N
XLogP5.94
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]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-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone?
The IUPAC name of 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone (CID 158132074) is 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone.
What is the SMILES notation for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone?
The canonical SMILES for 1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone is O=C(CC12CCC(c3nnc(C4CC(OC(F)(F)F)C4)o3)(CC1)CC2)[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-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone?
The InChIKey is FSWZTDXPQYLJPE-MNDPHDHGSA-N. The full InChI is InChI=1S/C26H28ClF3N2O5/c27-15-1-2-20-17(11-15)18(33)12-21(35-20)19(34)13-24-3-6-25(7-4-24,8-5-24)23-32-31-22(36-23)14-9-16(10-14)37-26(28,29)30/h1-2,11,14,16,18,21,33H,3-10,12-13H2/t14?,16?,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-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone?
1-[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromen-2-yl]-2-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 540.97 g/mol, XLogP of 5.94, 6 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-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 158132074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).