1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C16H22F3N5O3 — CID 155857171

IUPAC1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.C2HF3O2/c1-17-9-10-18(2)14(13(17)20)3-7-19(8-4-14)12-11-15-5-6-16-12;3-2(4,5)1(6)7/h5-6,11H,3-4,7-10H2,1-2H3;(H,6,7)
InChIKeyJBWYLTNMLHFHOK-UHFFFAOYSA-N
MW389.38 g/mol
LogP0.85
Rot. Bonds1

About 1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155857171) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
PubChem CID155857171
Molecular FormulaC16H22F3N5O3
Molecular Weight389.38 g/mol
Exact Mass389.17
IUPAC Name1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.C2HF3O2/c1-17-9-10-18(2)14(13(17)20)3-7-19(8-4-14)12-11-15-5-6-16-12;3-2(4,5)1(6)7/h5-6,11H,3-4,7-10H2,1-2H3;(H,6,7)
InChIKeyJBWYLTNMLHFHOK-UHFFFAOYSA-N
XLogP0.85
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155857171) is 1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is CN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is JBWYLTNMLHFHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O.C2HF3O2/c1-17-9-10-18(2)14(13(17)20)3-7-19(8-4-14)12-11-15-5-6-16-12;3-2(4,5)1(6)7/h5-6,11H,3-4,7-10H2,1-2H3;(H,6,7).
What are the key properties of 1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?
1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 389.38 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-9-pyrazin-2-yl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).