[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid

C12H14F3N5O3 — CID 174238706

IUPAC[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid
SMILESO=C(O)NCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H14F3N5O3/c13-12(14,15)8-5-16-10(17-6-8)20-3-1-19(2-4-20)9(21)7-18-11(22)23/h5-6,18H,1-4,7H2,(H,22,23)
InChIKeyPXZWJVFMGKFNDL-UHFFFAOYSA-N
MW333.27 g/mol
LogP0.41
Rot. Bonds3

About [2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid

[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid (PubChem CID 174238706) has the molecular formula C12H14F3N5O3 and a molecular weight of 333.27 g/mol. Its IUPAC name is [2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid
PubChem CID174238706
Molecular FormulaC12H14F3N5O3
Molecular Weight333.27 g/mol
Exact Mass333.10
IUPAC Name[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid
SMILESO=C(O)NCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C12H14F3N5O3/c13-12(14,15)8-5-16-10(17-6-8)20-3-1-19(2-4-20)9(21)7-18-11(22)23/h5-6,18H,1-4,7H2,(H,22,23)
InChIKeyPXZWJVFMGKFNDL-UHFFFAOYSA-N
XLogP0.41
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid?
The IUPAC name of [2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid (CID 174238706) is [2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid.
What is the SMILES notation for [2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid?
The canonical SMILES for [2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid is O=C(O)NCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid?
The InChIKey is PXZWJVFMGKFNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O3/c13-12(14,15)8-5-16-10(17-6-8)20-3-1-19(2-4-20)9(21)7-18-11(22)23/h5-6,18H,1-4,7H2,(H,22,23).
What are the key properties of [2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid?
[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid has a molecular weight of 333.27 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]carbamic acid is sourced from PubChem (CID 174238706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).