6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C19H25F3N4O4S — CID 118745326

IUPAC6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2ccsc2)CC12CCN(C(=O)N1CCCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.C2HF3O2/c1-18-10-15(22)21(14-4-9-24-11-14)13-17(18)5-8-20(12-17)16(23)19-6-2-3-7-19;3-2(4,5)1(6)7/h4,9,11H,2-3,5-8,10,12-13H2,1H3;(H,6,7)
InChIKeyACJGAGRISPCALV-UHFFFAOYSA-N
MW462.49 g/mol
LogP2.32
Rot. Bonds1

About 6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 118745326) has the molecular formula C19H25F3N4O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is 6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID118745326
Molecular FormulaC19H25F3N4O4S
Molecular Weight462.49 g/mol
Exact Mass462.15
IUPAC Name6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCN1CC(=O)N(c2ccsc2)CC12CCN(C(=O)N1CCCC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.C2HF3O2/c1-18-10-15(22)21(14-4-9-24-11-14)13-17(18)5-8-20(12-17)16(23)19-6-2-3-7-19;3-2(4,5)1(6)7/h4,9,11H,2-3,5-8,10,12-13H2,1H3;(H,6,7)
InChIKeyACJGAGRISPCALV-UHFFFAOYSA-N
XLogP2.32
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-8-oxo-N-propan-2-yl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118745525
2-(2-cyclopentylacetyl)-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745341
6-methyl-2-(thiophene-2-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155843942
6-methyl-2-methylsulfonyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118744259
2-(cyclopentanecarbonyl)-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131662037
6-methyl-9-(1-methylpyrazol-4-yl)-2-(thiophene-3-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 118745523
2-(2-fluorophenyl)sulfonyl-6-methyl-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155841712
6-methyl-2-(pyridin-2-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171685957
6-methyl-2-(3-phenylpropanoyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131652304
6-methyl-2-[(6-methyl-2-pyridinyl)methyl]-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155841748
6-methyl-2-(pyridin-3-ylmethyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171695241
7-(pyrrolidine-1-carbonyl)-2-thiophen-3-yl-2,7-diazaspiro[4.4]nonan-3-one
CID 134077497

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 118745326) is 6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is CN1CC(=O)N(c2ccsc2)CC12CCN(C(=O)N1CCCC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is ACJGAGRISPCALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S.C2HF3O2/c1-18-10-15(22)21(14-4-9-24-11-14)13-17(18)5-8-20(12-17)16(23)19-6-2-3-7-19;3-2(4,5)1(6)7/h4,9,11H,2-3,5-8,10,12-13H2,1H3;(H,6,7).
What are the key properties of 6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 462.49 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(pyrrolidine-1-carbonyl)-9-thiophen-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).