6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane

C17H22F3N3OS — CID 169161049

IUPAC6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
SMILESFC(F)(F)c1ccc(SN2CC3(CN(CC4CCOCC4)C3)C2)cn1
InChIInChI=1S/C17H22F3N3OS/c18-17(19,20)15-2-1-14(7-21-15)25-23-11-16(12-23)9-22(10-16)8-13-3-5-24-6-4-13/h1-2,7,13H,3-6,8-12H2
InChIKeyPYGZNCQPXTWSCP-UHFFFAOYSA-N
MW373.44 g/mol
LogP3.15
Rot. Bonds4

About 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane

6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane (PubChem CID 169161049) has the molecular formula C17H22F3N3OS and a molecular weight of 373.44 g/mol. Its IUPAC name is 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
PubChem CID169161049
Molecular FormulaC17H22F3N3OS
Molecular Weight373.44 g/mol
Exact Mass373.14
IUPAC Name6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane
SMILESFC(F)(F)c1ccc(SN2CC3(CN(CC4CCOCC4)C3)C2)cn1
InChIInChI=1S/C17H22F3N3OS/c18-17(19,20)15-2-1-14(7-21-15)25-23-11-16(12-23)9-22(10-16)8-13-3-5-24-6-4-13/h1-2,7,13H,3-6,8-12H2
InChIKeyPYGZNCQPXTWSCP-UHFFFAOYSA-N
XLogP3.15
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.15
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 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane (CID 169161049) is 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane is FC(F)(F)c1ccc(SN2CC3(CN(CC4CCOCC4)C3)C2)cn1.
What is the InChIKey of 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
The InChIKey is PYGZNCQPXTWSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3OS/c18-17(19,20)15-2-1-14(7-21-15)25-23-11-16(12-23)9-22(10-16)8-13-3-5-24-6-4-13/h1-2,7,13H,3-6,8-12H2.
What are the key properties of 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane?
6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane has a molecular weight of 373.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-4-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).