[4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate

C16H19F3N2O5S — CID 139989140

IUPAC[4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)CCc1ccc(S(=O)(=O)C2CCN(OC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H19F3N2O5S/c17-16(18,19)15(23)26-21-9-7-13(8-10-21)27(24,25)12-4-1-11(2-5-12)3-6-14(20)22/h1-2,4-5,13H,3,6-10H2,(H2,20,22)
InChIKeyQRQUBXMYWQCISV-UHFFFAOYSA-N
MW408.40 g/mol
LogP1.36
Rot. Bonds6

About [4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate

[4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 139989140) has the molecular formula C16H19F3N2O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is [4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID139989140
Molecular FormulaC16H19F3N2O5S
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Name[4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate
SMILESNC(=O)CCc1ccc(S(=O)(=O)C2CCN(OC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C16H19F3N2O5S/c17-16(18,19)15(23)26-21-9-7-13(8-10-21)27(24,25)12-4-1-11(2-5-12)3-6-14(20)22/h1-2,4-5,13H,3,6-10H2,(H2,20,22)
InChIKeyQRQUBXMYWQCISV-UHFFFAOYSA-N
XLogP1.36
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate (CID 139989140) is [4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate is NC(=O)CCc1ccc(S(=O)(=O)C2CCN(OC(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of [4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is QRQUBXMYWQCISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5S/c17-16(18,19)15(23)26-21-9-7-13(8-10-21)27(24,25)12-4-1-11(2-5-12)3-6-14(20)22/h1-2,4-5,13H,3,6-10H2,(H2,20,22).
What are the key properties of [4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate?
[4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 408.40 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-amino-3-oxopropyl)phenyl]sulfonylpiperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139989140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).