2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid

C22H25F3N4O4 — CID 155847967

IUPAC2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c25-18(11-16-5-2-1-3-6-16)24-14-20(15-24)8-7-17(13-26-20)12-23-19-21-9-4-10-22-19;3-2(4,5)1(6)7/h1-6,9-10,17H,7-8,11-15H2,(H,21,22,23);(H,6,7)
InChIKeyGGVJIAFWJJWWCF-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.77
Rot. Bonds5

About 2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid

2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847967) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is 2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155847967
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccccc1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c25-18(11-16-5-2-1-3-6-16)24-14-20(15-24)8-7-17(13-26-20)12-23-19-21-9-4-10-22-19;3-2(4,5)1(6)7/h1-6,9-10,17H,7-8,11-15H2,(H,21,22,23);(H,6,7)
InChIKeyGGVJIAFWJJWWCF-UHFFFAOYSA-N
XLogP2.77
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-fluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]acetamide
CID 110117727
2-(4-fluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]acetamide
CID 110117728
2-(3-fluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]acetamide
CID 110117730
2-(3,4-difluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]acetamide
CID 110117801
N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021656
Propanoic acid, 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(2-pyrimidinylamino)-, ethyl ester
CID 4225521
ethyl (2R)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596170
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
[2-[(2-Fluorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601866
3-(2-fluorophenyl)-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110117872
3-(4-fluorophenyl)-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110117890
3-(3-fluorophenyl)-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110119331

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155847967) is 2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccccc1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is GGVJIAFWJJWWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C2HF3O2/c25-18(11-16-5-2-1-3-6-16)24-14-20(15-24)8-7-17(13-26-20)12-23-19-21-9-4-10-22-19;3-2(4,5)1(6)7/h1-6,9-10,17H,7-8,11-15H2,(H,21,22,23);(H,6,7).
What are the key properties of 2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid?
2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).