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

C18H27F3N4O3S — CID 169160911

IUPAC6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CN(C[C@@H]3CCOC(C)(C)C3)C2)C1
InChIInChI=1S/C18H27F3N4O3S/c1-16(2)7-13(4-5-28-16)8-24-9-17(10-24)11-25(12-17)29(26,27)15-6-14(18(19,20)21)22-23(15)3/h6,13H,4-5,7-12H2,1-3H3/t13-/m1/s1
InChIKeyISFWTZRECWRBHE-CYBMUJFWSA-N
MW436.50 g/mol
LogP1.95
Rot. Bonds4

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

6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane (PubChem CID 169160911) has the molecular formula C18H27F3N4O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane
PubChem CID169160911
Molecular FormulaC18H27F3N4O3S
Molecular Weight436.50 g/mol
Exact Mass436.18
IUPAC Name6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane
SMILESCn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CN(C[C@@H]3CCOC(C)(C)C3)C2)C1
InChIInChI=1S/C18H27F3N4O3S/c1-16(2)7-13(4-5-28-16)8-24-9-17(10-24)11-25(12-17)29(26,27)15-6-14(18(19,20)21)22-23(15)3/h6,13H,4-5,7-12H2,1-3H3/t13-/m1/s1
InChIKeyISFWTZRECWRBHE-CYBMUJFWSA-N
XLogP1.95
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 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) is 6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane is Cn1nc(C(F)(F)F)cc1S(=O)(=O)N1CC2(CN(C[C@@H]3CCOC(C)(C)C3)C2)C1.
What is the InChIKey of 6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane?
The InChIKey is ISFWTZRECWRBHE-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27F3N4O3S/c1-16(2)7-13(4-5-28-16)8-24-9-17(10-24)11-25(12-17)29(26,27)15-6-14(18(19,20)21)22-23(15)3/h6,13H,4-5,7-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane?
6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane has a molecular weight of 436.50 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-2,2-dimethyloxan-4-yl]methyl]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonyl-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).