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

C16H17ClF4N2O4 — CID 138678451

IUPAC[1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate
SMILESNC1CCN(C(OC(=O)C(F)(F)F)C(=O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H17ClF4N2O4/c17-11-2-1-10(7-12(11)18)26-8-13(24)14(27-15(25)16(19,20)21)23-5-3-9(22)4-6-23/h1-2,7,9,14H,3-6,8,22H2
InChIKeyHCNPNIPEEMXJNF-UHFFFAOYSA-N
MW412.77 g/mol
LogP2.28
Rot. Bonds6

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

[1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate (PubChem CID 138678451) has the molecular formula C16H17ClF4N2O4 and a molecular weight of 412.77 g/mol. Its IUPAC name is [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate
PubChem CID138678451
Molecular FormulaC16H17ClF4N2O4
Molecular Weight412.77 g/mol
Exact Mass412.08
IUPAC Name[1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate
SMILESNC1CCN(C(OC(=O)C(F)(F)F)C(=O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H17ClF4N2O4/c17-11-2-1-10(7-12(11)18)26-8-13(24)14(27-15(25)16(19,20)21)23-5-3-9(22)4-6-23/h1-2,7,9,14H,3-6,8,22H2
InChIKeyHCNPNIPEEMXJNF-UHFFFAOYSA-N
XLogP2.28
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.77
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate (CID 138678451) is [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate is NC1CCN(C(OC(=O)C(F)(F)F)C(=O)COc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate?
The InChIKey is HCNPNIPEEMXJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF4N2O4/c17-11-2-1-10(7-12(11)18)26-8-13(24)14(27-15(25)16(19,20)21)23-5-3-9(22)4-6-23/h1-2,7,9,14H,3-6,8,22H2.
What are the key properties of [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate?
[1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate has a molecular weight of 412.77 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminopiperidin-1-yl)-3-(4-chloro-3-fluorophenoxy)-2-oxopropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138678451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).