1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid

C18H24F3N3O2S — CID 154885274

IUPAC1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCn1nccc1CN1CCCCC1CCc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3S.C2HF3O2/c1-18-15(9-10-17-18)13-19-11-3-2-5-14(19)7-8-16-6-4-12-20-16;3-2(4,5)1(6)7/h4,6,9-10,12,14H,2-3,5,7-8,11,13H2,1H3;(H,6,7)
InChIKeyDZOVPVLEZIHQEX-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.10
Rot. Bonds5

About 1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid

1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 154885274) has the molecular formula C18H24F3N3O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID154885274
Molecular FormulaC18H24F3N3O2S
Molecular Weight403.47 g/mol
Exact Mass403.15
IUPAC Name1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid
SMILESCn1nccc1CN1CCCCC1CCc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3S.C2HF3O2/c1-18-15(9-10-17-18)13-19-11-3-2-5-14(19)7-8-16-6-4-12-20-16;3-2(4,5)1(6)7/h4,6,9-10,12,14H,2-3,5,7-8,11,13H2,1H3;(H,6,7)
InChIKeyDZOVPVLEZIHQEX-UHFFFAOYSA-N
XLogP4.10
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,7aS)-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127022510
(2S,3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127022511
N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 134793265
N-cyclopentyl-2-(thiophen-2-yl)-N-{2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}acetamide
CID 121020229
2-thiophen-2-yl-1-[(3S)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 164637055
1-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-(3-thiophen-2-yl-pyrazol-1-yl)-ethanone
CID 21071003
(E)-3-[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 24962100
(E)-3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 24962101
1-[[5-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]piperidine
CID 49834437
1-Methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]piperazine
CID 58955800
3-[5-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 68715580
3-[5-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 68715834

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid (CID 154885274) is 1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid is Cn1nccc1CN1CCCCC1CCc1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is DZOVPVLEZIHQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S.C2HF3O2/c1-18-15(9-10-17-18)13-19-11-3-2-5-14(19)7-8-16-6-4-12-20-16;3-2(4,5)1(6)7/h4,6,9-10,12,14H,2-3,5,7-8,11,13H2,1H3;(H,6,7).
What are the key properties of 1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid?
1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 403.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpyrazol-3-yl)methyl]-2-(2-thiophen-2-ylethyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).