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

C18H26F3N3O5S — CID 155856000

IUPAC8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(C2)C(COCC2CC2)CCS3(=O)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-18-7-14(6-17-18)8-19-11-16(12-19)15(4-5-23(16,20)21)10-22-9-13-2-3-13;3-2(4,5)1(6)7/h6-7,13,15H,2-5,8-12H2,1H3;(H,6,7)
InChIKeyQUXFBFKKDXACGP-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.47
Rot. Bonds6

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

8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155856000) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155856000
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC3(C2)C(COCC2CC2)CCS3(=O)=O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O3S.C2HF3O2/c1-18-7-14(6-17-18)8-19-11-16(12-19)15(4-5-23(16,20)21)10-22-9-13-2-3-13;3-2(4,5)1(6)7/h6-7,13,15H,2-5,8-12H2,1H3;(H,6,7)
InChIKeyQUXFBFKKDXACGP-UHFFFAOYSA-N
XLogP1.47
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid (CID 155856000) is 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-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-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC3(C2)C(COCC2CC2)CCS3(=O)=O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is QUXFBFKKDXACGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S.C2HF3O2/c1-18-7-14(6-17-18)8-19-11-16(12-19)15(4-5-23(16,20)21)10-22-9-13-2-3-13;3-2(4,5)1(6)7/h6-7,13,15H,2-5,8-12H2,1H3;(H,6,7).
What are the key properties of 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid?
8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 453.48 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).