(1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C33H27F9N4O4 — CID 71526726

IUPAC(1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCOc1ccc(CCc2nnc(N)o2)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C33H27F9N4O4/c1-48-26-9-5-16(6-10-27-44-45-29(43)49-27)11-23(26)21-8-7-18(31(34,35)36)15-22(21)24-3-2-4-25-28(50-30(47)46(24)25)17-12-19(32(37,38)39)14-20(13-17)33(40,41)42/h5,7-9,11-15,24-25,28H,2-4,6,10H2,1H3,(H2,43,45)/t24-,25-,28+/m0/s1
InChIKeyYJYOTXIHGXSCEM-PNIUZAESSA-N
MW714.58 g/mol
LogP8.96
Rot. Bonds7

About (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 71526726) has the molecular formula C33H27F9N4O4 and a molecular weight of 714.58 g/mol. Its IUPAC name is (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID71526726
Molecular FormulaC33H27F9N4O4
Molecular Weight714.58 g/mol
Exact Mass714.19
IUPAC Name(1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCOc1ccc(CCc2nnc(N)o2)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C33H27F9N4O4/c1-48-26-9-5-16(6-10-27-44-45-29(43)49-27)11-23(26)21-8-7-18(31(34,35)36)15-22(21)24-3-2-4-25-28(50-30(47)46(24)25)17-12-19(32(37,38)39)14-20(13-17)33(40,41)42/h5,7-9,11-15,24-25,28H,2-4,6,10H2,1H3,(H2,43,45)/t24-,25-,28+/m0/s1
InChIKeyYJYOTXIHGXSCEM-PNIUZAESSA-N
XLogP8.96
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.58
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 71526726) is (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is COc1ccc(CCc2nnc(N)o2)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CCC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is YJYOTXIHGXSCEM-PNIUZAESSA-N. The full InChI is InChI=1S/C33H27F9N4O4/c1-48-26-9-5-16(6-10-27-44-45-29(43)49-27)11-23(26)21-8-7-18(31(34,35)36)15-22(21)24-3-2-4-25-28(50-30(47)46(24)25)17-12-19(32(37,38)39)14-20(13-17)33(40,41)42/h5,7-9,11-15,24-25,28H,2-4,6,10H2,1H3,(H2,43,45)/t24-,25-,28+/m0/s1.
What are the key properties of (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 714.58 g/mol, XLogP of 8.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8aS)-5-[2-[5-[2-(5-amino-1,3,4-oxadiazol-2-yl)ethyl]-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 71526726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).