[4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

C21H25F3N4O4S — CID 155827685

IUPAC[4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(=O)c2ccsc2)CC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2S.C2HF3O2/c1-25-12-16-11-23(17(24)15-3-10-26-13-15)14-19(16)4-8-22(9-5-19)18-20-6-2-7-21-18;3-2(4,5)1(6)7/h2-3,6-7,10,13,16H,4-5,8-9,11-12,14H2,1H3;(H,6,7)
InChIKeyWOFBLRJEOWYOHC-UHFFFAOYSA-N
MW486.52 g/mol
LogP3.18
Rot. Bonds4

About [4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid

[4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155827685) has the molecular formula C21H25F3N4O4S and a molecular weight of 486.52 g/mol. Its IUPAC name is [4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155827685
Molecular FormulaC21H25F3N4O4S
Molecular Weight486.52 g/mol
Exact Mass486.15
IUPAC Name[4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(=O)c2ccsc2)CC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N4O2S.C2HF3O2/c1-25-12-16-11-23(17(24)15-3-10-26-13-15)14-19(16)4-8-22(9-5-19)18-20-6-2-7-21-18;3-2(4,5)1(6)7/h2-3,6-7,10,13,16H,4-5,8-9,11-12,14H2,1H3;(H,6,7)
InChIKeyWOFBLRJEOWYOHC-UHFFFAOYSA-N
XLogP3.18
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-methylpyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155839257
furan-2-yl-[4-(methoxymethyl)-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693857
[(5S)-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-3-ylmethanone
CID 97450078
4-(methoxymethyl)-8-propan-2-yl-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155860609
[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842639
8-(5-fluoropyrimidin-2-yl)-4-(methoxymethyl)-2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane
CID 133139574
(4-ethylphenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155832036
[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155830989
[3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837995
[4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone
CID 91921686
(3-fluorophenyl)-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155860608
[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone
CID 97449449

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155827685) is [4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is COCC1CN(C(=O)c2ccsc2)CC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WOFBLRJEOWYOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S.C2HF3O2/c1-25-12-16-11-23(17(24)15-3-10-26-13-15)14-19(16)4-8-22(9-5-19)18-20-6-2-7-21-18;3-2(4,5)1(6)7/h2-3,6-7,10,13,16H,4-5,8-9,11-12,14H2,1H3;(H,6,7).
What are the key properties of [4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 486.52 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).