[4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 155863480

IUPAC[4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(=O)c2cnn(C)c2)CC12CCN(C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-18-6-4-16(5-7-18)12-20(10-14(16)11-22-3)15(21)13-8-17-19(2)9-13;3-2(4,5)1(6)7/h8-9,14H,4-7,10-12H2,1-3H3;(H,6,7)
InChIKeyAXFUXAROTFBDQS-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.48
Rot. Bonds3

About [4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155863480) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is [4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155863480
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name[4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(C(=O)c2cnn(C)c2)CC12CCN(C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-18-6-4-16(5-7-18)12-20(10-14(16)11-22-3)15(21)13-8-17-19(2)9-13;3-2(4,5)1(6)7/h8-9,14H,4-7,10-12H2,1-3H3;(H,6,7)
InChIKeyAXFUXAROTFBDQS-UHFFFAOYSA-N
XLogP1.48
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155863480) is [4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is COCC1CN(C(=O)c2cnn(C)c2)CC12CCN(C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AXFUXAROTFBDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-18-6-4-16(5-7-18)12-20(10-14(16)11-22-3)15(21)13-8-17-19(2)9-13;3-2(4,5)1(6)7/h8-9,14H,4-7,10-12H2,1-3H3;(H,6,7).
What are the key properties of [4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).