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

C21H31F3N4O4 — CID 155847679

IUPAC[2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1C(COCC2CC2)CCC12CCN(C(=O)c1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-21-12-16(11-20-21)18(24)23-9-7-19(8-10-23)6-5-17(22(19)2)14-25-13-15-3-4-15;3-2(4,5)1(6)7/h11-12,15,17H,3-10,13-14H2,1-2H3;(H,6,7)
InChIKeyQKXGGBNLPOJJLH-UHFFFAOYSA-N
MW460.50 g/mol
LogP2.55
Rot. Bonds5

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

[2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155847679) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is [2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155847679
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Name[2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1C(COCC2CC2)CCC12CCN(C(=O)c1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O2.C2HF3O2/c1-21-12-16(11-20-21)18(24)23-9-7-19(8-10-23)6-5-17(22(19)2)14-25-13-15-3-4-15;3-2(4,5)1(6)7/h11-12,15,17H,3-10,13-14H2,1-2H3;(H,6,7)
InChIKeyQKXGGBNLPOJJLH-UHFFFAOYSA-N
XLogP2.55
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155847679) is [2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CN1C(COCC2CC2)CCC12CCN(C(=O)c1cnn(C)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is QKXGGBNLPOJJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.C2HF3O2/c1-21-12-16(11-20-21)18(24)23-9-7-19(8-10-23)6-5-17(22(19)2)14-25-13-15-3-4-15;3-2(4,5)1(6)7/h11-12,15,17H,3-10,13-14H2,1-2H3;(H,6,7).
What are the key properties of [2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).