[8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C22H31F3N4O4 — CID 155832019

IUPAC[8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC(COCC2CCCC2)CC12CN(C(=O)c1ccncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O2.C2HF3O2/c1-23-9-7-17(12-26-11-16-4-2-3-5-16)10-20(23)13-24(14-20)19(25)18-6-8-21-15-22-18;3-2(4,5)1(6)7/h6,8,15-17H,2-5,7,9-14H2,1H3;(H,6,7)
InChIKeyGGDGEBFUPPQCAL-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.85
Rot. Bonds5

About [8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155832019) has the molecular formula C22H31F3N4O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is [8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155832019
Molecular FormulaC22H31F3N4O4
Molecular Weight472.51 g/mol
Exact Mass472.23
IUPAC Name[8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCC(COCC2CCCC2)CC12CN(C(=O)c1ccncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O2.C2HF3O2/c1-23-9-7-17(12-26-11-16-4-2-3-5-16)10-20(23)13-24(14-20)19(25)18-6-8-21-15-22-18;3-2(4,5)1(6)7/h6,8,15-17H,2-5,7,9-14H2,1H3;(H,6,7)
InChIKeyGGDGEBFUPPQCAL-UHFFFAOYSA-N
XLogP2.85
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155832019) is [8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is CN1CCC(COCC2CCCC2)CC12CN(C(=O)c1ccncn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GGDGEBFUPPQCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.C2HF3O2/c1-23-9-7-17(12-26-11-16-4-2-3-5-16)10-20(23)13-24(14-20)19(25)18-6-8-21-15-22-18;3-2(4,5)1(6)7/h6,8,15-17H,2-5,7,9-14H2,1H3;(H,6,7).
What are the key properties of [8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclopentylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).