3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid

C20H26F6N2O5S — CID 171930546

IUPAC3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid
SMILESCC(C)(C1CCN(C(N)CC=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25F3N2O3S.C2HF3O2/c1-17(2,13-6-9-23(10-7-13)16(22)8-11-24)27(25,26)15-5-3-4-14(12-15)18(19,20)21;3-2(4,5)1(6)7/h3-5,11-13,16H,6-10,22H2,1-2H3;(H,6,7)
InChIKeyOAOJQEWUCHARLI-UHFFFAOYSA-N
MW520.49 g/mol
LogP3.48
Rot. Bonds6

About 3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid

3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid (PubChem CID 171930546) has the molecular formula C20H26F6N2O5S and a molecular weight of 520.49 g/mol. Its IUPAC name is 3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid
PubChem CID171930546
Molecular FormulaC20H26F6N2O5S
Molecular Weight520.49 g/mol
Exact Mass520.15
IUPAC Name3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid
SMILESCC(C)(C1CCN(C(N)CC=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25F3N2O3S.C2HF3O2/c1-17(2,13-6-9-23(10-7-13)16(22)8-11-24)27(25,26)15-5-3-4-14(12-15)18(19,20)21;3-2(4,5)1(6)7/h3-5,11-13,16H,6-10,22H2,1-2H3;(H,6,7)
InChIKeyOAOJQEWUCHARLI-UHFFFAOYSA-N
XLogP3.48
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid (CID 171930546) is 3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid is CC(C)(C1CCN(C(N)CC=O)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid?
The InChIKey is OAOJQEWUCHARLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O3S.C2HF3O2/c1-17(2,13-6-9-23(10-7-13)16(22)8-11-24)27(25,26)15-5-3-4-14(12-15)18(19,20)21;3-2(4,5)1(6)7/h3-5,11-13,16H,6-10,22H2,1-2H3;(H,6,7).
What are the key properties of 3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid?
3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid has a molecular weight of 520.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171930546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).