8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

C18H28F3N3O5S — CID 155863598

IUPAC8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCCOCC1CCS(=O)(=O)C12CN(Cc1cnn(C(C)C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O3S.C2HF3O2/c1-4-22-10-15-5-6-23(20,21)16(15)11-18(12-16)8-14-7-17-19(9-14)13(2)3;3-2(4,5)1(6)7/h7,9,13,15H,4-6,8,10-12H2,1-3H3;(H,6,7)
InChIKeyYPHDLNLISWJARI-UHFFFAOYSA-N
MW455.50 g/mol
LogP2.12
Rot. Bonds6

About 8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid

8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155863598) has the molecular formula C18H28F3N3O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155863598
Molecular FormulaC18H28F3N3O5S
Molecular Weight455.50 g/mol
Exact Mass455.17
IUPAC Name8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCCOCC1CCS(=O)(=O)C12CN(Cc1cnn(C(C)C)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O3S.C2HF3O2/c1-4-22-10-15-5-6-23(20,21)16(15)11-18(12-16)8-14-7-17-19(9-14)13(2)3;3-2(4,5)1(6)7/h7,9,13,15H,4-6,8,10-12H2,1-3H3;(H,6,7)
InChIKeyYPHDLNLISWJARI-UHFFFAOYSA-N
XLogP2.12
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155863598) is 8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is CCOCC1CCS(=O)(=O)C12CN(Cc1cnn(C(C)C)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is YPHDLNLISWJARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S.C2HF3O2/c1-4-22-10-15-5-6-23(20,21)16(15)11-18(12-16)8-14-7-17-19(9-14)13(2)3;3-2(4,5)1(6)7/h7,9,13,15H,4-6,8,10-12H2,1-3H3;(H,6,7).
What are the key properties of 8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 455.50 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(ethoxymethyl)-2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).