9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C15H18F3N3O2 — CID 56904239

IUPAC9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NCC2(CCCN(Cc3ccc(C(F)(F)F)nc3)CC2)O1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)12-3-2-11(8-19-12)9-21-6-1-4-14(5-7-21)10-20-13(22)23-14/h2-3,8H,1,4-7,9-10H2,(H,20,22)
InChIKeyLAODVQGAVWVTEB-UHFFFAOYSA-N
MW329.32 g/mol
LogP2.56
Rot. Bonds2

About 9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 56904239) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID56904239
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESO=C1NCC2(CCCN(Cc3ccc(C(F)(F)F)nc3)CC2)O1
InChIInChI=1S/C15H18F3N3O2/c16-15(17,18)12-3-2-11(8-19-12)9-21-6-1-4-14(5-7-21)10-20-13(22)23-14/h2-3,8H,1,4-7,9-10H2,(H,20,22)
InChIKeyLAODVQGAVWVTEB-UHFFFAOYSA-N
XLogP2.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 56904239) is 9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is O=C1NCC2(CCCN(Cc3ccc(C(F)(F)F)nc3)CC2)O1.
What is the InChIKey of 9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is LAODVQGAVWVTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c16-15(17,18)12-3-2-11(8-19-12)9-21-6-1-4-14(5-7-21)10-20-13(22)23-14/h2-3,8H,1,4-7,9-10H2,(H,20,22).
What are the key properties of 9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 329.32 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 56904239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).