9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane

C21H32F3N3S — CID 166097499

IUPAC9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane
SMILESCC(C)(C)CCN1CCC2(CCCN(Sc3ccc(C(F)(F)F)nc3)C2)CC1
InChIInChI=1S/C21H32F3N3S/c1-19(2,3)8-12-26-13-9-20(10-14-26)7-4-11-27(16-20)28-17-5-6-18(25-15-17)21(22,23)24/h5-6,15H,4,7-14,16H2,1-3H3
InChIKeyDBESEBBPENBOJZ-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.72
Rot. Bonds4

About 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane

9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane (PubChem CID 166097499) has the molecular formula C21H32F3N3S and a molecular weight of 415.57 g/mol. Its IUPAC name is 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane
PubChem CID166097499
Molecular FormulaC21H32F3N3S
Molecular Weight415.57 g/mol
Exact Mass415.23
IUPAC Name9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane
SMILESCC(C)(C)CCN1CCC2(CCCN(Sc3ccc(C(F)(F)F)nc3)C2)CC1
InChIInChI=1S/C21H32F3N3S/c1-19(2,3)8-12-26-13-9-20(10-14-26)7-4-11-27(16-20)28-17-5-6-18(25-15-17)21(22,23)24/h5-6,15H,4,7-14,16H2,1-3H3
InChIKeyDBESEBBPENBOJZ-UHFFFAOYSA-N
XLogP5.72
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane (CID 166097499) is 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane is CC(C)(C)CCN1CCC2(CCCN(Sc3ccc(C(F)(F)F)nc3)C2)CC1.
What is the InChIKey of 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane?
The InChIKey is DBESEBBPENBOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N3S/c1-19(2,3)8-12-26-13-9-20(10-14-26)7-4-11-27(16-20)28-17-5-6-18(25-15-17)21(22,23)24/h5-6,15H,4,7-14,16H2,1-3H3.
What are the key properties of 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane?
9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane has a molecular weight of 415.57 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-dimethylbutyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 166097499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).