6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane

C20H26F3N3OS — CID 169144030

IUPAC6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1SN1CCC2(CC1)CC(N1CC3(COC3)C1)C2
InChIInChI=1S/C20H26F3N3OS/c1-14-16(2-3-17(24-14)20(21,22)23)28-26-6-4-18(5-7-26)8-15(9-18)25-10-19(11-25)12-27-13-19/h2-3,15H,4-13H2,1H3
InChIKeyICVDXZFUDODFNJ-UHFFFAOYSA-N
MW413.51 g/mol
LogP3.99
Rot. Bonds3

About 6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane

6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 169144030) has the molecular formula C20H26F3N3OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID169144030
Molecular FormulaC20H26F3N3OS
Molecular Weight413.51 g/mol
Exact Mass413.17
IUPAC Name6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCc1nc(C(F)(F)F)ccc1SN1CCC2(CC1)CC(N1CC3(COC3)C1)C2
InChIInChI=1S/C20H26F3N3OS/c1-14-16(2-3-17(24-14)20(21,22)23)28-26-6-4-18(5-7-26)8-15(9-18)25-10-19(11-25)12-27-13-19/h2-3,15H,4-13H2,1H3
InChIKeyICVDXZFUDODFNJ-UHFFFAOYSA-N
XLogP3.99
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.99
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-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 169144030) is 6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane is Cc1nc(C(F)(F)F)ccc1SN1CCC2(CC1)CC(N1CC3(COC3)C1)C2.
What is the InChIKey of 6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is ICVDXZFUDODFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3OS/c1-14-16(2-3-17(24-14)20(21,22)23)28-26-6-4-18(5-7-26)8-15(9-18)25-10-19(11-25)12-27-13-19/h2-3,15H,4-13H2,1H3.
What are the key properties of 6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane?
6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 413.51 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-7-azaspiro[3.5]nonan-2-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 169144030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).