[4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate

C12H19F3N2O3 — CID 67032223

IUPAC[4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCCCCNC(=O)C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-2-3-6-16-10(18)9-4-7-17(8-5-9)20-11(19)12(13,14)15/h9H,2-8H2,1H3,(H,16,18)
InChIKeyJUBFQILNKUBEKM-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.64
Rot. Bonds5

About [4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate

[4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67032223) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is [4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67032223
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name[4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate
SMILESCCCCNC(=O)C1CCN(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O3/c1-2-3-6-16-10(18)9-4-7-17(8-5-9)20-11(19)12(13,14)15/h9H,2-8H2,1H3,(H,16,18)
InChIKeyJUBFQILNKUBEKM-UHFFFAOYSA-N
XLogP1.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate (CID 67032223) is [4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate is CCCCNC(=O)C1CCN(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is JUBFQILNKUBEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-2-3-6-16-10(18)9-4-7-17(8-5-9)20-11(19)12(13,14)15/h9H,2-8H2,1H3,(H,16,18).
What are the key properties of [4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate?
[4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 296.29 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67032223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).