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

C16H22F3N3O5S — CID 155860621

IUPAC2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S.C2HF3O2/c1-11(2)17-9-14(10-17)12(4-7-21(14,18)19)8-20-13-15-5-3-6-16-13;3-2(4,5)1(6)7/h3,5-6,11-12H,4,7-10H2,1-2H3;(H,6,7)
InChIKeyAQSZIRJJWAPXPK-UHFFFAOYSA-N
MW425.43 g/mol
LogP1.39
Rot. Bonds4

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

2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155860621) has the molecular formula C16H22F3N3O5S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155860621
Molecular FormulaC16H22F3N3O5S
Molecular Weight425.43 g/mol
Exact Mass425.12
IUPAC Name2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O3S.C2HF3O2/c1-11(2)17-9-14(10-17)12(4-7-21(14,18)19)8-20-13-15-5-3-6-16-13;3-2(4,5)1(6)7/h3,5-6,11-12H,4,7-10H2,1-2H3;(H,6,7)
InChIKeyAQSZIRJJWAPXPK-UHFFFAOYSA-N
XLogP1.39
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155860621) is 2-propan-2-yl-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-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is CC(C)N1CC2(C1)C(COc1ncccn1)CCS2(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is AQSZIRJJWAPXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S.C2HF3O2/c1-11(2)17-9-14(10-17)12(4-7-21(14,18)19)8-20-13-15-5-3-6-16-13;3-2(4,5)1(6)7/h3,5-6,11-12H,4,7-10H2,1-2H3;(H,6,7).
What are the key properties of 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 425.43 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-8-(pyrimidin-2-yloxymethyl)-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155860621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).