7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

C19H24F3NO3S — CID 168907572

IUPAC7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CC3(Oc4ccc(C(F)(F)F)cc4)CCC3)CC2)C1
InChIInChI=1S/C19H24F3NO3S/c20-19(21,22)15-2-4-16(5-3-15)26-18(6-1-7-18)12-23-10-8-17(9-11-23)13-27(24,25)14-17/h2-5H,1,6-14H2
InChIKeyGBAYSVRCQBNZGN-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.52
Rot. Bonds4

About 7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide

7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (PubChem CID 168907572) has the molecular formula C19H24F3NO3S and a molecular weight of 403.47 g/mol. Its IUPAC name is 7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.

Molecular Properties

Compound Name7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
PubChem CID168907572
Molecular FormulaC19H24F3NO3S
Molecular Weight403.47 g/mol
Exact Mass403.14
IUPAC Name7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide
SMILESO=S1(=O)CC2(CCN(CC3(Oc4ccc(C(F)(F)F)cc4)CCC3)CC2)C1
InChIInChI=1S/C19H24F3NO3S/c20-19(21,22)15-2-4-16(5-3-15)26-18(6-1-7-18)12-23-10-8-17(9-11-23)13-27(24,25)14-17/h2-5H,1,6-14H2
InChIKeyGBAYSVRCQBNZGN-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The IUPAC name of 7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide (CID 168907572) is 7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide.
What is the SMILES notation for 7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The canonical SMILES for 7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is O=S1(=O)CC2(CCN(CC3(Oc4ccc(C(F)(F)F)cc4)CCC3)CC2)C1.
What is the InChIKey of 7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
The InChIKey is GBAYSVRCQBNZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO3S/c20-19(21,22)15-2-4-16(5-3-15)26-18(6-1-7-18)12-23-10-8-17(9-11-23)13-27(24,25)14-17/h2-5H,1,6-14H2.
What are the key properties of 7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide?
7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide has a molecular weight of 403.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[4-(trifluoromethyl)phenoxy]cyclobutyl]methyl]-2λ6-thia-7-azaspiro[3.5]nonane 2,2-dioxide is sourced from PubChem (CID 168907572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).