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

C20H30F3N3OS — CID 166097300

IUPAC9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane
SMILESCC(C)OCCN1CCC2(CC1)CCN(Sc1ccc(C(F)(F)F)nc1)CC2
InChIInChI=1S/C20H30F3N3OS/c1-16(2)27-14-13-25-9-5-19(6-10-25)7-11-26(12-8-19)28-17-3-4-18(24-15-17)20(21,22)23/h3-4,15-16H,5-14H2,1-2H3
InChIKeyXPZIWBRHKLKAMA-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.71
Rot. Bonds6

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

9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 166097300) has the molecular formula C20H30F3N3OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane
PubChem CID166097300
Molecular FormulaC20H30F3N3OS
Molecular Weight417.54 g/mol
Exact Mass417.21
IUPAC Name9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane
SMILESCC(C)OCCN1CCC2(CC1)CCN(Sc1ccc(C(F)(F)F)nc1)CC2
InChIInChI=1S/C20H30F3N3OS/c1-16(2)27-14-13-25-9-5-19(6-10-25)7-11-26(12-8-19)28-17-3-4-18(24-15-17)20(21,22)23/h3-4,15-16H,5-14H2,1-2H3
InChIKeyXPZIWBRHKLKAMA-UHFFFAOYSA-N
XLogP4.71
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.71
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 9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane (CID 166097300) is 9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane is CC(C)OCCN1CCC2(CC1)CCN(Sc1ccc(C(F)(F)F)nc1)CC2.
What is the InChIKey of 9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is XPZIWBRHKLKAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3OS/c1-16(2)27-14-13-25-9-5-19(6-10-25)7-11-26(12-8-19)28-17-3-4-18(24-15-17)20(21,22)23/h3-4,15-16H,5-14H2,1-2H3.
What are the key properties of 9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane?
9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 417.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-propan-2-yloxyethyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 166097300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).