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

C23H33F3N4O3 — CID 155834627

IUPAC[9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(CCN(CC3CCCCC3)CC2)C1
InChIInChI=1S/C21H32N4O.C2HF3O2/c26-20(19-15-22-10-11-23-19)25-12-4-7-21(17-25)8-13-24(14-9-21)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h10-11,15,18H,1-9,12-14,16-17H2;(H,6,7)
InChIKeyHZAABGVDVSNISI-UHFFFAOYSA-N
MW470.54 g/mol
LogP4.01
Rot. Bonds3

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

[9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155834627) has the molecular formula C23H33F3N4O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is [9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155834627
Molecular FormulaC23H33F3N4O3
Molecular Weight470.54 g/mol
Exact Mass470.25
IUPAC Name[9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(CCN(CC3CCCCC3)CC2)C1
InChIInChI=1S/C21H32N4O.C2HF3O2/c26-20(19-15-22-10-11-23-19)25-12-4-7-21(17-25)8-13-24(14-9-21)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h10-11,15,18H,1-9,12-14,16-17H2;(H,6,7)
InChIKeyHZAABGVDVSNISI-UHFFFAOYSA-N
XLogP4.01
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[9-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155835644
pyrazin-2-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 155859973
1-[8-(cyclohexylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 155827126
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
[2-(6-methyl-2-pyridinyl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155827028
[(5S)-7-(pyrazine-2-carbonyl)-2,7-diazaspiro[4.5]decan-2-yl]-pyridin-4-ylmethanone
CID 97370481
pyrazin-2-yl-(8-pyridin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827065
[(3aR,6aS)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97457905
pyrazin-2-yl-(11-pyridin-3-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155853029
[2-(furan-3-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]-pyrazin-2-ylmethanone
CID 131655788
pyrazin-2-yl-[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3235354
[8-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-2-yl]-pyrazin-2-ylmethanone
CID 97385388

Frequently Asked Questions

What is the IUPAC name of [9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155834627) is [9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnccn1)N1CCCC2(CCN(CC3CCCCC3)CC2)C1.
What is the InChIKey of [9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HZAABGVDVSNISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.C2HF3O2/c26-20(19-15-22-10-11-23-19)25-12-4-7-21(17-25)8-13-24(14-9-21)16-18-5-2-1-3-6-18;3-2(4,5)1(6)7/h10-11,15,18H,1-9,12-14,16-17H2;(H,6,7).
What are the key properties of [9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.54 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(cyclohexylmethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).