[(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate

C15H15ClF4N2O4 — CID 138688696

IUPAC[(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate
SMILESNC1CCN([C@@H](Oc2ccc(Cl)c(F)c2)C(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H15ClF4N2O4/c16-10-2-1-9(7-11(10)17)25-12(22-5-3-8(21)4-6-22)13(23)26-14(24)15(18,19)20/h1-2,7-8,12H,3-6,21H2/t12-/m0/s1
InChIKeyRCSXGXZAWBQNSJ-LBPRGKRZSA-N
MW398.74 g/mol
LogP2.24
Rot. Bonds4

About [(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate

[(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate (PubChem CID 138688696) has the molecular formula C15H15ClF4N2O4 and a molecular weight of 398.74 g/mol. Its IUPAC name is [(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate
PubChem CID138688696
Molecular FormulaC15H15ClF4N2O4
Molecular Weight398.74 g/mol
Exact Mass398.07
IUPAC Name[(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate
SMILESNC1CCN([C@@H](Oc2ccc(Cl)c(F)c2)C(=O)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H15ClF4N2O4/c16-10-2-1-9(7-11(10)17)25-12(22-5-3-8(21)4-6-22)13(23)26-14(24)15(18,19)20/h1-2,7-8,12H,3-6,21H2/t12-/m0/s1
InChIKeyRCSXGXZAWBQNSJ-LBPRGKRZSA-N
XLogP2.24
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.74
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, 2-(4-chlorophenoxy)-, 2-(4-morpholinyl)ethyl ester, hydrochloride (1:1)
CID 36873
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]piperidine-1-carboxylate
CID 89480887
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 89480903
N-(4-aminocyclohexyl)-2-(4-chloro-3-fluorophenoxy)acetamide;2,2,2-trifluoroacetic acid
CID 138678401
1-(4-Aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 138678419
[1-(4-Aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
CID 138678422
1-(4-Aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone;2,2,2-trifluoroacetic acid
CID 138678426
1-(4-Aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)ethanone
CID 138678427
[1-[2-(4-Chloro-3-fluorophenoxy)acetyl]piperidin-4-yl]carbamic acid
CID 138678436
[1-(4-Aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate
CID 138678451
1-(4-Aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one;2,2,2-trifluoroacetic acid
CID 138678452
1-(4-Aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-one
CID 138678453

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate (CID 138688696) is [(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate is NC1CCN([C@@H](Oc2ccc(Cl)c(F)c2)C(=O)OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is RCSXGXZAWBQNSJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15ClF4N2O4/c16-10-2-1-9(7-11(10)17)25-12(22-5-3-8(21)4-6-22)13(23)26-14(24)15(18,19)20/h1-2,7-8,12H,3-6,21H2/t12-/m0/s1.
What are the key properties of [(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate?
[(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 398.74 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138688696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).