1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid

C16H19ClF4N2O4 — CID 138678452

IUPAC1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid
SMILESNC1CCN(CC(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18ClFN2O2.C2HF3O2/c15-13-2-1-12(7-14(13)16)20-9-11(19)8-18-5-3-10(17)4-6-18;3-2(4,5)1(6)7/h1-2,7,10H,3-6,8-9,17H2;(H,6,7)
InChIKeyJQXMGQLBCYBUOM-UHFFFAOYSA-N
MW414.78 g/mol
LogP2.48
Rot. Bonds5

About 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid

1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 138678452) has the molecular formula C16H19ClF4N2O4 and a molecular weight of 414.78 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid
PubChem CID138678452
Molecular FormulaC16H19ClF4N2O4
Molecular Weight414.78 g/mol
Exact Mass414.10
IUPAC Name1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid
SMILESNC1CCN(CC(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18ClFN2O2.C2HF3O2/c15-13-2-1-12(7-14(13)16)20-9-11(19)8-18-5-3-10(17)4-6-18;3-2(4,5)1(6)7/h1-2,7,10H,3-6,8-9,17H2;(H,6,7)
InChIKeyJQXMGQLBCYBUOM-UHFFFAOYSA-N
XLogP2.48
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.78
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid (CID 138678452) is 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid is NC1CCN(CC(=O)COc2ccc(Cl)c(F)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is JQXMGQLBCYBUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O2.C2HF3O2/c15-13-2-1-12(7-14(13)16)20-9-11(19)8-18-5-3-10(17)4-6-18;3-2(4,5)1(6)7/h1-2,7,10H,3-6,8-9,17H2;(H,6,7).
What are the key properties of 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid?
1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 414.78 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138678452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).