1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C14H18F3N3O3S — CID 167834555

IUPAC1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCC(C(=O)N1CCC12CCS(=O)(=O)CC2)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O3S/c1-10(20-6-2-11(18-20)14(15,16)17)12(21)19-7-3-13(19)4-8-24(22,23)9-5-13/h2,6,10H,3-5,7-9H2,1H3
InChIKeyMVZGUZFWNLOIMC-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.64
Rot. Bonds2

About 1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 167834555) has the molecular formula C14H18F3N3O3S and a molecular weight of 365.38 g/mol. Its IUPAC name is 1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID167834555
Molecular FormulaC14H18F3N3O3S
Molecular Weight365.38 g/mol
Exact Mass365.10
IUPAC Name1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCC(C(=O)N1CCC12CCS(=O)(=O)CC2)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C14H18F3N3O3S/c1-10(20-6-2-11(18-20)14(15,16)17)12(21)19-7-3-13(19)4-8-24(22,23)9-5-13/h2,6,10H,3-5,7-9H2,1H3
InChIKeyMVZGUZFWNLOIMC-UHFFFAOYSA-N
XLogP1.64
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 167834555) is 1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is CC(C(=O)N1CCC12CCS(=O)(=O)CC2)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is MVZGUZFWNLOIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3S/c1-10(20-6-2-11(18-20)14(15,16)17)12(21)19-7-3-13(19)4-8-24(22,23)9-5-13/h2,6,10H,3-5,7-9H2,1H3.
What are the key properties of 1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 365.38 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dioxo-7λ6-thia-1-azaspiro[3.5]nonan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 167834555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).