9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C17H22F3N3O3 — CID 118742521

IUPAC9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(N2CCC3(CCCC(=O)N3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O.C2HF3O2/c1-12-4-2-5-13(16-12)18-10-8-15(9-11-18)7-3-6-14(19)17-15;3-2(4,5)1(6)7/h2,4-5H,3,6-11H2,1H3,(H,17,19);(H,6,7)
InChIKeyLJRZLLBCDWNEEG-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.66
Rot. Bonds1

About 9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742521) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is 9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742521
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(N2CCC3(CCCC(=O)N3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N3O.C2HF3O2/c1-12-4-2-5-13(16-12)18-10-8-15(9-11-18)7-3-6-14(19)17-15;3-2(4,5)1(6)7/h2,4-5H,3,6-11H2,1H3,(H,17,19);(H,6,7)
InChIKeyLJRZLLBCDWNEEG-UHFFFAOYSA-N
XLogP2.66
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118742521) is 9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1cccc(N2CCC3(CCCC(=O)N3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is LJRZLLBCDWNEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O.C2HF3O2/c1-12-4-2-5-13(16-12)18-10-8-15(9-11-18)7-3-6-14(19)17-15;3-2(4,5)1(6)7/h2,4-5H,3,6-11H2,1H3,(H,17,19);(H,6,7).
What are the key properties of 9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 373.38 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-methyl-2-pyridinyl)-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).