cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid

C22H31F3N4O3 — CID 118742289

IUPACcyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCCC1)N1CCCC2(CCN(c3cnccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O.C2HF3O2/c25-19(17-5-2-1-3-6-17)24-12-4-7-20(16-24)8-13-23(14-9-20)18-15-21-10-11-22-18;3-2(4,5)1(6)7/h10-11,15,17H,1-9,12-14,16H2;(H,6,7)
InChIKeyYJBNGMNKTRSQLB-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.90
Rot. Bonds2

About cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid

cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742289) has the molecular formula C22H31F3N4O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742289
Molecular FormulaC22H31F3N4O3
Molecular Weight456.51 g/mol
Exact Mass456.23
IUPAC Namecyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCCCC1)N1CCCC2(CCN(c3cnccn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O.C2HF3O2/c25-19(17-5-2-1-3-6-17)24-12-4-7-20(16-24)8-13-23(14-9-20)18-15-21-10-11-22-18;3-2(4,5)1(6)7/h10-11,15,17H,1-9,12-14,16H2;(H,6,7)
InChIKeyYJBNGMNKTRSQLB-UHFFFAOYSA-N
XLogP3.90
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

8-[4-(4-Pyrazin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 44292629
Cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone
CID 95042953
Cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone
CID 97393884
Cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 118742287
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone;2,2,2-trifluoroacetic acid
CID 127023808
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone;2,2,2-trifluoroacetic acid
CID 127023809
(1-Piperidin-1-ylcyclohexyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 154889023
9-Propan-2-yl-2-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155835572
2-(2-Methylpropyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155835579
N-methyl-2-(2-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155838401
2-(Cyclobutylmethyl)-9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155838560
9-Methyl-2-pyrazin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155843156

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 118742289) is cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCCCC1)N1CCCC2(CCN(c3cnccn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YJBNGMNKTRSQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.C2HF3O2/c25-19(17-5-2-1-3-6-17)24-12-4-7-20(16-24)8-13-23(14-9-20)18-15-21-10-11-22-18;3-2(4,5)1(6)7/h10-11,15,17H,1-9,12-14,16H2;(H,6,7).
What are the key properties of cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid?
cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).