[5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate

C14H16F3N3O2 — CID 135320886

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CNC2
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)10-5-11(7-18-6-10)22-12(21)20-3-1-13(2-4-20)8-19-9-13/h5-7,19H,1-4,8-9H2
InChIKeyLFDQILLUGYHPMJ-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.28
Rot. Bonds1

About [5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate

[5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 135320886) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID135320886
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CNC2
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)10-5-11(7-18-6-10)22-12(21)20-3-1-13(2-4-20)8-19-9-13/h5-7,19H,1-4,8-9H2
InChIKeyLFDQILLUGYHPMJ-UHFFFAOYSA-N
XLogP2.28
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 135320886) is [5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCC2(CC1)CNC2.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is LFDQILLUGYHPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-14(16,17)10-5-11(7-18-6-10)22-12(21)20-3-1-13(2-4-20)8-19-9-13/h5-7,19H,1-4,8-9H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-pyridinyl] 2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135320886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).