2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one

C20H26F3N3O2 — CID 70716124

IUPAC2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(c3cccc(C(F)(F)F)n3)CC2)CN1CC1CCCO1
InChIInChI=1S/C20H26F3N3O2/c21-20(22,23)16-4-1-5-17(24-16)25-10-8-19(9-11-25)7-6-18(27)26(14-19)13-15-3-2-12-28-15/h1,4-5,15H,2-3,6-14H2
InChIKeyBEMZEUCBVMOODQ-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.49
Rot. Bonds3

About 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70716124) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70716124
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC Name2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(c3cccc(C(F)(F)F)n3)CC2)CN1CC1CCCO1
InChIInChI=1S/C20H26F3N3O2/c21-20(22,23)16-4-1-5-17(24-16)25-10-8-19(9-11-25)7-6-18(27)26(14-19)13-15-3-2-12-28-15/h1,4-5,15H,2-3,6-14H2
InChIKeyBEMZEUCBVMOODQ-UHFFFAOYSA-N
XLogP3.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70716124) is 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(c3cccc(C(F)(F)F)n3)CC2)CN1CC1CCCO1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is BEMZEUCBVMOODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c21-20(22,23)16-4-1-5-17(24-16)25-10-8-19(9-11-25)7-6-18(27)26(14-19)13-15-3-2-12-28-15/h1,4-5,15H,2-3,6-14H2.
What are the key properties of 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 397.44 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70716124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).