2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

C16H19ClF3N3OS — CID 169161096

IUPAC2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESFC(F)(F)c1cc(SN2CC3(C2)CN(C2CCOCC2)C3)cnc1Cl
InChIInChI=1S/C16H19ClF3N3OS/c17-14-13(16(18,19)20)5-12(6-21-14)25-23-9-15(10-23)7-22(8-15)11-1-3-24-4-2-11/h5-6,11H,1-4,7-10H2
InChIKeyJROOUCYWBSSFJE-UHFFFAOYSA-N
MW393.86 g/mol
LogP3.56
Rot. Bonds3

About 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane

2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 169161096) has the molecular formula C16H19ClF3N3OS and a molecular weight of 393.86 g/mol. Its IUPAC name is 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID169161096
Molecular FormulaC16H19ClF3N3OS
Molecular Weight393.86 g/mol
Exact Mass393.09
IUPAC Name2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane
SMILESFC(F)(F)c1cc(SN2CC3(C2)CN(C2CCOCC2)C3)cnc1Cl
InChIInChI=1S/C16H19ClF3N3OS/c17-14-13(16(18,19)20)5-12(6-21-14)25-23-9-15(10-23)7-22(8-15)11-1-3-24-4-2-11/h5-6,11H,1-4,7-10H2
InChIKeyJROOUCYWBSSFJE-UHFFFAOYSA-N
XLogP3.56
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane (CID 169161096) is 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is FC(F)(F)c1cc(SN2CC3(C2)CN(C2CCOCC2)C3)cnc1Cl.
What is the InChIKey of 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is JROOUCYWBSSFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3OS/c17-14-13(16(18,19)20)5-12(6-21-14)25-23-9-15(10-23)7-22(8-15)11-1-3-24-4-2-11/h5-6,11H,1-4,7-10H2.
What are the key properties of 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane?
2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 393.86 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(oxan-4-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 169161096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).