2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

C17H22F3N3O2S — CID 169160928

IUPAC2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)ncc1S(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C17H22F3N3O2S/c1-12-6-15(17(18,19)20)21-7-14(12)26(24)23-10-16(11-23)8-22(9-16)13-2-4-25-5-3-13/h6-7,13H,2-5,8-11H2,1H3
InChIKeyYMRWKNCHSVCOPK-UHFFFAOYSA-N
MW389.44 g/mol
LogP2.23
Rot. Bonds3

About 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169160928) has the molecular formula C17H22F3N3O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID169160928
Molecular FormulaC17H22F3N3O2S
Molecular Weight389.44 g/mol
Exact Mass389.14
IUPAC Name2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESCc1cc(C(F)(F)F)ncc1S(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIInChI=1S/C17H22F3N3O2S/c1-12-6-15(17(18,19)20)21-7-14(12)26(24)23-10-16(11-23)8-22(9-16)13-2-4-25-5-3-13/h6-7,13H,2-5,8-11H2,1H3
InChIKeyYMRWKNCHSVCOPK-UHFFFAOYSA-N
XLogP2.23
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 169160928) is 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is Cc1cc(C(F)(F)F)ncc1S(=O)N1CC2(CN(C3CCOCC3)C2)C1.
What is the InChIKey of 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is YMRWKNCHSVCOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2S/c1-12-6-15(17(18,19)20)21-7-14(12)26(24)23-10-16(11-23)8-22(9-16)13-2-4-25-5-3-13/h6-7,13H,2-5,8-11H2,1H3.
What are the key properties of 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 389.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfinyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).