2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane

C18H24F3N3OS — CID 169160894

IUPAC2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1SN1CC2(CN(CC3CCCOC3)C2)C1
InChIInChI=1S/C18H24F3N3OS/c1-13-15(4-5-16(22-13)18(19,20)21)26-24-11-17(12-24)9-23(10-17)7-14-3-2-6-25-8-14/h4-5,14H,2-3,6-12H2,1H3
InChIKeyXTCZHLLIAHYMHX-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.46
Rot. Bonds4

About 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane

2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169160894) has the molecular formula C18H24F3N3OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane
PubChem CID169160894
Molecular FormulaC18H24F3N3OS
Molecular Weight387.47 g/mol
Exact Mass387.16
IUPAC Name2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1SN1CC2(CN(CC3CCCOC3)C2)C1
InChIInChI=1S/C18H24F3N3OS/c1-13-15(4-5-16(22-13)18(19,20)21)26-24-11-17(12-24)9-23(10-17)7-14-3-2-6-25-8-14/h4-5,14H,2-3,6-12H2,1H3
InChIKeyXTCZHLLIAHYMHX-UHFFFAOYSA-N
XLogP3.46
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane (CID 169160894) is 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane is Cc1nc(C(F)(F)F)ccc1SN1CC2(CN(CC3CCCOC3)C2)C1.
What is the InChIKey of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is XTCZHLLIAHYMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3OS/c1-13-15(4-5-16(22-13)18(19,20)21)26-24-11-17(12-24)9-23(10-17)7-14-3-2-6-25-8-14/h4-5,14H,2-3,6-12H2,1H3.
What are the key properties of 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane?
2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 387.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-3-ylmethyl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169160894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).