2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane

C17H24F3N3O3S — CID 169160855

IUPAC2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane
SMILESCC1=C(S(=O)(=O)N2CC3(CN([C@@H]4CCCOC4)C3)C2)CC=C(C(F)(F)F)N1
InChIInChI=1S/C17H24F3N3O3S/c1-12-14(4-5-15(21-12)17(18,19)20)27(24,25)23-10-16(11-23)8-22(9-16)13-3-2-6-26-7-13/h5,13,21H,2-4,6-11H2,1H3/t13-/m1/s1
InChIKeyYBZNNVGUCYMPOB-CYBMUJFWSA-N
MW407.46 g/mol
LogP1.78
Rot. Bonds3

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

2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane (PubChem CID 169160855) has the molecular formula C17H24F3N3O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane
PubChem CID169160855
Molecular FormulaC17H24F3N3O3S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC Name2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane
SMILESCC1=C(S(=O)(=O)N2CC3(CN([C@@H]4CCCOC4)C3)C2)CC=C(C(F)(F)F)N1
InChIInChI=1S/C17H24F3N3O3S/c1-12-14(4-5-15(21-12)17(18,19)20)27(24,25)23-10-16(11-23)8-22(9-16)13-3-2-6-26-7-13/h5,13,21H,2-4,6-11H2,1H3/t13-/m1/s1
InChIKeyYBZNNVGUCYMPOB-CYBMUJFWSA-N
XLogP1.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane (CID 169160855) is 2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane is CC1=C(S(=O)(=O)N2CC3(CN([C@@H]4CCCOC4)C3)C2)CC=C(C(F)(F)F)N1.
What is the InChIKey of 2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is YBZNNVGUCYMPOB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24F3N3O3S/c1-12-14(4-5-15(21-12)17(18,19)20)27(24,25)23-10-16(11-23)8-22(9-16)13-3-2-6-26-7-13/h5,13,21H,2-4,6-11H2,1H3/t13-/m1/s1.
What are the key properties of 2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane?
2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 407.46 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(trifluoromethyl)-1,4-dihydropyridin-3-yl]sulfonyl]-6-[(3R)-oxan-3-yl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).