[[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate

C13H15F3N4O5 — CID 140200251

IUPAC[[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate
SMILESCC1=C(C=NO1)C(=O)N2CCC(CC2)NC(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N4O5/c1-7-9(6-17-24-7)10(21)20-4-2-8(3-5-20)18-12(23)19-25-11(22)13(14,15)16/h6,8H,2-5H2,1H3,(H2,18,19,23)
InChIKeyIBNHKVVAWTWTFJ-UHFFFAOYSA-N
MW364.28 g/mol
LogP1.10
Rot. Bonds4

About [[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate

[[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate (PubChem CID 140200251) has the molecular formula C13H15F3N4O5 and a molecular weight of 364.28 g/mol. Its IUPAC name is [[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate
PubChem CID140200251
Molecular FormulaC13H15F3N4O5
Molecular Weight364.28 g/mol
Exact Mass364.10
IUPAC Name[[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate
SMILESCC1=C(C=NO1)C(=O)N2CCC(CC2)NC(=O)NOC(=O)C(F)(F)F
InChIInChI=1S/C13H15F3N4O5/c1-7-9(6-17-24-7)10(21)20-4-2-8(3-5-20)18-12(23)19-25-11(22)13(14,15)16/h6,8H,2-5H2,1H3,(H2,18,19,23)
InChIKeyIBNHKVVAWTWTFJ-UHFFFAOYSA-N
XLogP1.10
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity522

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate (CID 140200251) is [[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate is CC1=C(C=NO1)C(=O)N2CCC(CC2)NC(=O)NOC(=O)C(F)(F)F.
What is the InChIKey of [[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate?
The InChIKey is IBNHKVVAWTWTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O5/c1-7-9(6-17-24-7)10(21)20-4-2-8(3-5-20)18-12(23)19-25-11(22)13(14,15)16/h6,8H,2-5H2,1H3,(H2,18,19,23).
What are the key properties of [[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate?
[[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate has a molecular weight of 364.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(5-Methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]carbamoylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140200251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).