2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane

C16H23F3N4O3S — CID 169161076

IUPAC2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C16H23F3N4O3S/c1-21-14(8-13(20-21)16(17,18)19)27(24,25)23-10-15(11-23)4-5-22(9-15)12-2-6-26-7-3-12/h8,12H,2-7,9-11H2,1H3
InChIKeyHTEUNDLEEMVHIY-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.31
Rot. Bonds3

About 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane (PubChem CID 169161076) has the molecular formula C16H23F3N4O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane
PubChem CID169161076
Molecular FormulaC16H23F3N4O3S
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CCN(C3CCOCC3)C2)C1
InChIInChI=1S/C16H23F3N4O3S/c1-21-14(8-13(20-21)16(17,18)19)27(24,25)23-10-15(11-23)4-5-22(9-15)12-2-6-26-7-3-12/h8,12H,2-7,9-11H2,1H3
InChIKeyHTEUNDLEEMVHIY-UHFFFAOYSA-N
XLogP1.31
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane?
The IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane (CID 169161076) is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CCN(C3CCOCC3)C2)C1.
What is the InChIKey of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane?
The InChIKey is HTEUNDLEEMVHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O3S/c1-21-14(8-13(20-21)16(17,18)19)27(24,25)23-10-15(11-23)4-5-22(9-15)12-2-6-26-7-3-12/h8,12H,2-7,9-11H2,1H3.
What are the key properties of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane?
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane has a molecular weight of 408.45 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-(oxan-4-yl)-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 169161076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).