2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

C21H31F3N2O3S — CID 155832391

IUPAC2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CC2CCCC(C1)C2CC(=O)NCc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2OS.C2HF3O2/c1-14(2)11-21-12-15-5-3-6-16(13-21)18(15)9-19(22)20-10-17-7-4-8-23-17;3-2(4,5)1(6)7/h4,7-8,14-16,18H,3,5-6,9-13H2,1-2H3,(H,20,22);(H,6,7)
InChIKeyZXNMQXHAOZUIGY-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.39
Rot. Bonds6

About 2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid

2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155832391) has the molecular formula C21H31F3N2O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155832391
Molecular FormulaC21H31F3N2O3S
Molecular Weight448.55 g/mol
Exact Mass448.20
IUPAC Name2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CC2CCCC(C1)C2CC(=O)NCc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2OS.C2HF3O2/c1-14(2)11-21-12-15-5-3-6-16(13-21)18(15)9-19(22)20-10-17-7-4-8-23-17;3-2(4,5)1(6)7/h4,7-8,14-16,18H,3,5-6,9-13H2,1-2H3,(H,20,22);(H,6,7)
InChIKeyZXNMQXHAOZUIGY-UHFFFAOYSA-N
XLogP4.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(5-methyl-1,2-oxazol-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155862286
2-[(2S,3aS,6aS)-5-cyclobutyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 97474234
1,1-dimethyl-3-[[9-(2-methylpropyl)-2-(thiophen-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 155852781
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 62357149
(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149463
(3R,4aR,8aS)-6-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155828187
5-cyclopentyl-1-methyl-N-(thiophen-2-ylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155834587
(4aS,8R,8aS)-8-morpholin-4-yl-6-(thiophen-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155845227
3-(1-propan-2-ylpyrrolidin-3-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155837905
2-[(3S,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 163162329
2-[5-(cyclobutylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N-(2-thiophen-2-ylethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155854390

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid (CID 155832391) is 2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is CC(C)CN1CC2CCCC(C1)C2CC(=O)NCc1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZXNMQXHAOZUIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS.C2HF3O2/c1-14(2)11-21-12-15-5-3-6-16(13-21)18(15)9-19(22)20-10-17-7-4-8-23-17;3-2(4,5)1(6)7/h4,7-8,14-16,18H,3,5-6,9-13H2,1-2H3,(H,20,22);(H,6,7).
What are the key properties of 2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 448.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-9-yl]-N-(thiophen-2-ylmethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).