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

C16H19ClF4N2O3 — CID 138678422

IUPAC[1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
SMILESNC1CCN(CC(COc2ccc(Cl)c(F)c2)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H19ClF4N2O3/c17-13-2-1-11(7-14(13)18)25-9-12(26-15(24)16(19,20)21)8-23-5-3-10(22)4-6-23/h1-2,7,10,12H,3-6,8-9,22H2
InChIKeyZZOIZAAVSIUGPI-UHFFFAOYSA-N
MW398.78 g/mol
LogP2.76
Rot. Bonds6

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

[1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 138678422) has the molecular formula C16H19ClF4N2O3 and a molecular weight of 398.78 g/mol. Its IUPAC name is [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
PubChem CID138678422
Molecular FormulaC16H19ClF4N2O3
Molecular Weight398.78 g/mol
Exact Mass398.10
IUPAC Name[1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
SMILESNC1CCN(CC(COc2ccc(Cl)c(F)c2)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H19ClF4N2O3/c17-13-2-1-11(7-14(13)18)25-9-12(26-15(24)16(19,20)21)8-23-5-3-10(22)4-6-23/h1-2,7,10,12H,3-6,8-9,22H2
InChIKeyZZOIZAAVSIUGPI-UHFFFAOYSA-N
XLogP2.76
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.78
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate (CID 138678422) is [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate is NC1CCN(CC(COc2ccc(Cl)c(F)c2)OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZZOIZAAVSIUGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF4N2O3/c17-13-2-1-11(7-14(13)18)25-9-12(26-15(24)16(19,20)21)8-23-5-3-10(22)4-6-23/h1-2,7,10,12H,3-6,8-9,22H2.
What are the key properties of [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate?
[1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 398.78 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 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-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138678422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).