(1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C26H21F6NO2S — CID 162592006

IUPAC(1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCc1cc([C@H]2OC(=O)N3[C@H](c4cc(C(F)(F)F)ccc4-c4ccsc4)CCC[C@@H]23)cc(C(F)(F)F)c1
InChIInChI=1S/C26H21F6NO2S/c1-14-9-16(11-18(10-14)26(30,31)32)23-22-4-2-3-21(33(22)24(34)35-23)20-12-17(25(27,28)29)5-6-19(20)15-7-8-36-13-15/h5-13,21-23H,2-4H2,1H3/t21-,22-,23+/m0/s1
InChIKeyXUJQMKPMFWJZEG-RJGXRXQPSA-N
MW525.51 g/mol
LogP8.55
Rot. Bonds3

About (1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 162592006) has the molecular formula C26H21F6NO2S and a molecular weight of 525.51 g/mol. Its IUPAC name is (1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(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)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID162592006
Molecular FormulaC26H21F6NO2S
Molecular Weight525.51 g/mol
Exact Mass525.12
IUPAC Name(1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCc1cc([C@H]2OC(=O)N3[C@H](c4cc(C(F)(F)F)ccc4-c4ccsc4)CCC[C@@H]23)cc(C(F)(F)F)c1
InChIInChI=1S/C26H21F6NO2S/c1-14-9-16(11-18(10-14)26(30,31)32)23-22-4-2-3-21(33(22)24(34)35-23)20-12-17(25(27,28)29)5-6-19(20)15-7-8-36-13-15/h5-13,21-23H,2-4H2,1H3/t21-,22-,23+/m0/s1
InChIKeyXUJQMKPMFWJZEG-RJGXRXQPSA-N
XLogP8.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(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)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(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)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 162592006) is (1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(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)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(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)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is Cc1cc([C@H]2OC(=O)N3[C@H](c4cc(C(F)(F)F)ccc4-c4ccsc4)CCC[C@@H]23)cc(C(F)(F)F)c1.
What is the InChIKey of (1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is XUJQMKPMFWJZEG-RJGXRXQPSA-N. The full InChI is InChI=1S/C26H21F6NO2S/c1-14-9-16(11-18(10-14)26(30,31)32)23-22-4-2-3-21(33(22)24(34)35-23)20-12-17(25(27,28)29)5-6-19(20)15-7-8-36-13-15/h5-13,21-23H,2-4H2,1H3/t21-,22-,23+/m0/s1.
What are the key properties of (1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 525.51 g/mol, XLogP of 8.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-5-[2-thiophen-3-yl-5-(trifluoromethyl)phenyl]-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 162592006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).