2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane

C16H23F3N4O3S — CID 169160926

IUPAC2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C16H23F3N4O3S/c1-21-14(6-13(20-21)16(17,18)19)27(24,25)23-10-15(11-23)8-22(9-15)7-12-2-4-26-5-3-12/h6,12H,2-5,7-11H2,1H3
InChIKeyWTLNWCFFIQIONW-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.17
Rot. Bonds4

About 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane

2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169160926) 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-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169160926
Molecular FormulaC16H23F3N4O3S
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1
InChIInChI=1S/C16H23F3N4O3S/c1-21-14(6-13(20-21)16(17,18)19)27(24,25)23-10-15(11-23)8-22(9-15)7-12-2-4-26-5-3-12/h6,12H,2-5,7-11H2,1H3
InChIKeyWTLNWCFFIQIONW-UHFFFAOYSA-N
XLogP1.17
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2-(oxan-4-yl)-2,8-diazaspiro[4.5]decane
CID 169160866
2-(1-Methyl-3-propan-2-ylpyrazol-5-yl)sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 169161163
2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(2-oxaspiro[3.3]heptan-6-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 172440972
2-(3-Cyclobutyl-1-methylpyrazol-5-yl)sulfonyl-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
CID 176276629
6-[7-[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 169144006
6-[7-[1-Cyclopropyl-3-(difluoromethyl)pyrazol-5-yl]sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 169144052
6-[8-[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 169144182
6-[7-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 169144234
6-[4-[(2-Methylpropan-2-yl)oxy]butyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanyl-2,6-diazaspiro[3.3]heptane
CID 169160889
6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane
CID 169160911
2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 169160925
2-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxolan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane
CID 169160974

Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169160926) is 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CN(CC3CCOCC3)C2)C1.
What is the InChIKey of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is WTLNWCFFIQIONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O3S/c1-21-14(6-13(20-21)16(17,18)19)27(24,25)23-10-15(11-23)8-22(9-15)7-12-2-4-26-5-3-12/h6,12H,2-5,7-11H2,1H3.
What are the key properties of 2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 408.45 g/mol, XLogP of 1.17, 4 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-6-(oxan-4-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).