[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

C15H18F3N5O4 — CID 55601837

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCCN1c1ncccn1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H18F3N5O4/c16-15(17,18)9-21-14(26)22-11(24)8-27-12(25)10-4-1-2-7-23(10)13-19-5-3-6-20-13/h3,5-6,10H,1-2,4,7-9H2,(H2,21,22,24,26)
InChIKeyNQPFFKCAXMUBRX-UHFFFAOYSA-N
MW389.33 g/mol
LogP0.77
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate (PubChem CID 55601837) has the molecular formula C15H18F3N5O4 and a molecular weight of 389.33 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
PubChem CID55601837
Molecular FormulaC15H18F3N5O4
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
SMILESO=C(COC(=O)C1CCCCN1c1ncccn1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H18F3N5O4/c16-15(17,18)9-21-14(26)22-11(24)8-27-12(25)10-4-1-2-7-23(10)13-19-5-3-6-20-13/h3,5-6,10H,1-2,4,7-9H2,(H2,21,22,24,26)
InChIKeyNQPFFKCAXMUBRX-UHFFFAOYSA-N
XLogP0.77
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate (CID 55601837) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate is O=C(COC(=O)C1CCCCN1c1ncccn1)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
The InChIKey is NQPFFKCAXMUBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O4/c16-15(17,18)9-21-14(26)22-11(24)8-27-12(25)10-4-1-2-7-23(10)13-19-5-3-6-20-13/h3,5-6,10H,1-2,4,7-9H2,(H2,21,22,24,26).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate has a molecular weight of 389.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate is sourced from PubChem (CID 55601837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).