1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid

C16H21F3N6O4 — CID 174218110

IUPAC1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid
SMILESCCC(C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)O
InChIInChI=1S/C16H21F3N6O4/c1-2-12(23-15(27)28)9-22-29-10-13(26)24-3-5-25(6-4-24)14-20-7-11(8-21-14)16(17,18)19/h7-9,12,23H,2-6,10H2,1H3,(H,27,28)
InChIKeyUVDVRIVVVJFWEK-UHFFFAOYSA-N
MW418.38 g/mol
LogP1.19
Rot. Bonds7

About 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid

1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid (PubChem CID 174218110) has the molecular formula C16H21F3N6O4 and a molecular weight of 418.38 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid
PubChem CID174218110
Molecular FormulaC16H21F3N6O4
Molecular Weight418.38 g/mol
Exact Mass418.16
IUPAC Name1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid
SMILESCCC(C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)O
InChIInChI=1S/C16H21F3N6O4/c1-2-12(23-15(27)28)9-22-29-10-13(26)24-3-5-25(6-4-24)14-20-7-11(8-21-14)16(17,18)19/h7-9,12,23H,2-6,10H2,1H3,(H,27,28)
InChIKeyUVDVRIVVVJFWEK-UHFFFAOYSA-N
XLogP1.19
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid?
The IUPAC name of 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid (CID 174218110) is 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid.
What is the SMILES notation for 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid?
The canonical SMILES for 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid is CCC(C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)NC(=O)O.
What is the InChIKey of 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid?
The InChIKey is UVDVRIVVVJFWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O4/c1-2-12(23-15(27)28)9-22-29-10-13(26)24-3-5-25(6-4-24)14-20-7-11(8-21-14)16(17,18)19/h7-9,12,23H,2-6,10H2,1H3,(H,27,28).
What are the key properties of 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid?
1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid has a molecular weight of 418.38 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethoxy]iminobutan-2-ylcarbamic acid is sourced from PubChem (CID 174218110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).