2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C19H26F3N3O5S — CID 155865387

IUPAC2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)CCC(COc2ncccn2)C12CN(CC1CCCC1)C2
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c21-24(22)9-6-15(11-23-16-18-7-3-8-19-16)17(24)12-20(13-17)10-14-4-1-2-5-14;3-2(4,5)1(6)7/h3,7-8,14-15H,1-2,4-6,9-13H2;(H,6,7)
InChIKeyBZECVVOXKBRAST-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.17
Rot. Bonds5

About 2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155865387) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155865387
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Name2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)CCC(COc2ncccn2)C12CN(CC1CCCC1)C2
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c21-24(22)9-6-15(11-23-16-18-7-3-8-19-16)17(24)12-20(13-17)10-14-4-1-2-5-14;3-2(4,5)1(6)7/h3,7-8,14-15H,1-2,4-6,9-13H2;(H,6,7)
InChIKeyBZECVVOXKBRAST-UHFFFAOYSA-N
XLogP2.17
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155865387) is 2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)CCC(COc2ncccn2)C12CN(CC1CCCC1)C2.
What is the InChIKey of 2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is BZECVVOXKBRAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c21-24(22)9-6-15(11-23-16-18-7-3-8-19-16)17(24)12-20(13-17)10-14-4-1-2-5-14;3-2(4,5)1(6)7/h3,7-8,14-15H,1-2,4-6,9-13H2;(H,6,7).
What are the key properties of 2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).