2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid

C16H25F3N2O4S2 — CID 154865285

IUPAC2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCC1CCCN(Cc2ccc(S(C)(=O)=O)s2)C1CCN.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N2O2S2.C2HF3O2/c1-11-4-3-9-16(13(11)7-8-15)10-12-5-6-14(19-12)20(2,17)18;3-2(4,5)1(6)7/h5-6,11,13H,3-4,7-10,15H2,1-2H3;(H,6,7)
InChIKeyQCAMXIYUJTUNPJ-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.73
Rot. Bonds5

About 2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid

2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 154865285) has the molecular formula C16H25F3N2O4S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid
PubChem CID154865285
Molecular FormulaC16H25F3N2O4S2
Molecular Weight430.51 g/mol
Exact Mass430.12
IUPAC Name2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid
SMILESCC1CCCN(Cc2ccc(S(C)(=O)=O)s2)C1CCN.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N2O2S2.C2HF3O2/c1-11-4-3-9-16(13(11)7-8-15)10-12-5-6-14(19-12)20(2,17)18;3-2(4,5)1(6)7/h5-6,11,13H,3-4,7-10,15H2,1-2H3;(H,6,7)
InChIKeyQCAMXIYUJTUNPJ-UHFFFAOYSA-N
XLogP2.73
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 154865285) is 2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid is CC1CCCN(Cc2ccc(S(C)(=O)=O)s2)C1CCN.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is QCAMXIYUJTUNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S2.C2HF3O2/c1-11-4-3-9-16(13(11)7-8-15)10-12-5-6-14(19-12)20(2,17)18;3-2(4,5)1(6)7/h5-6,11,13H,3-4,7-10,15H2,1-2H3;(H,6,7).
What are the key properties of 2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid?
2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 430.51 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(5-methylsulfonylthiophen-2-yl)methyl]piperidin-2-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154865285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).