ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate

C15H20F3N3O2S2 — CID 154617843

IUPACethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate
SMILESCCOC(=O)[C@H]1CN(C)C2(SCCS2)[C@@H]1c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C15H20F3N3O2S2/c1-4-23-13(22)9-8-20(2)15(24-5-6-25-15)12(9)10-7-11(14(16,17)18)21(3)19-10/h7,9,12H,4-6,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyOLJKXWYVPMRAPR-CABZTGNLSA-N
MW395.47 g/mol
LogP2.78
Rot. Bonds3

About ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate

ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 154617843) has the molecular formula C15H20F3N3O2S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Nameethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate
PubChem CID154617843
Molecular FormulaC15H20F3N3O2S2
Molecular Weight395.47 g/mol
Exact Mass395.09
IUPAC Nameethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate
SMILESCCOC(=O)[C@H]1CN(C)C2(SCCS2)[C@@H]1c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C15H20F3N3O2S2/c1-4-23-13(22)9-8-20(2)15(24-5-6-25-15)12(9)10-7-11(14(16,17)18)21(3)19-10/h7,9,12H,4-6,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyOLJKXWYVPMRAPR-CABZTGNLSA-N
XLogP2.78
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate (CID 154617843) is ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate is CCOC(=O)[C@H]1CN(C)C2(SCCS2)[C@@H]1c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is OLJKXWYVPMRAPR-CABZTGNLSA-N. The full InChI is InChI=1S/C15H20F3N3O2S2/c1-4-23-13(22)9-8-20(2)15(24-5-6-25-15)12(9)10-7-11(14(16,17)18)21(3)19-10/h7,9,12H,4-6,8H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate?
ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 395.47 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (8R,9S)-6-methyl-9-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-1,4-dithia-6-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 154617843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).