1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane

C18H27F3N4O — CID 56749832

IUPAC1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane
SMILESCN1CCC2(CC1)CN(Cc1cccnc1OCC(F)(F)F)CCN2C
InChIInChI=1S/C18H27F3N4O/c1-23-8-5-17(6-9-23)13-25(11-10-24(17)2)12-15-4-3-7-22-16(15)26-14-18(19,20)21/h3-4,7H,5-6,8-14H2,1-2H3
InChIKeyBFBCGELLAMVNOB-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.23
Rot. Bonds4

About 1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane

1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane (PubChem CID 56749832) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is 1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane.

Molecular Properties

Compound Name1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane
PubChem CID56749832
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane
SMILESCN1CCC2(CC1)CN(Cc1cccnc1OCC(F)(F)F)CCN2C
InChIInChI=1S/C18H27F3N4O/c1-23-8-5-17(6-9-23)13-25(11-10-24(17)2)12-15-4-3-7-22-16(15)26-14-18(19,20)21/h3-4,7H,5-6,8-14H2,1-2H3
InChIKeyBFBCGELLAMVNOB-UHFFFAOYSA-N
XLogP2.23
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane?
The IUPAC name of 1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane (CID 56749832) is 1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane.
What is the SMILES notation for 1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane?
The canonical SMILES for 1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane is CN1CCC2(CC1)CN(Cc1cccnc1OCC(F)(F)F)CCN2C.
What is the InChIKey of 1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane?
The InChIKey is BFBCGELLAMVNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-23-8-5-17(6-9-23)13-25(11-10-24(17)2)12-15-4-3-7-22-16(15)26-14-18(19,20)21/h3-4,7H,5-6,8-14H2,1-2H3.
What are the key properties of 1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane?
1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane has a molecular weight of 372.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-4-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-1,4,9-triazaspiro[5.5]undecane is sourced from PubChem (CID 56749832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).