2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone

C15H18F3N5O — CID 170159839

IUPAC2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone
SMILESNCC1(C(=C=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C15H18F3N5O/c16-15(17,18)11-7-20-13(21-8-11)23-5-3-22(4-6-23)12(9-24)14(10-19)1-2-14/h7-8H,1-6,10,19H2
InChIKeyXKTQGSRCOFIIQY-UHFFFAOYSA-N
MW341.34 g/mol
LogP1.07
Rot. Bonds4

About 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone

2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone (PubChem CID 170159839) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone
PubChem CID170159839
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone
SMILESNCC1(C(=C=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C15H18F3N5O/c16-15(17,18)11-7-20-13(21-8-11)23-5-3-22(4-6-23)12(9-24)14(10-19)1-2-14/h7-8H,1-6,10,19H2
InChIKeyXKTQGSRCOFIIQY-UHFFFAOYSA-N
XLogP1.07
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone 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 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone?
The IUPAC name of 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone (CID 170159839) is 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone.
What is the SMILES notation for 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone?
The canonical SMILES for 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone is NCC1(C(=C=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone?
The InChIKey is XKTQGSRCOFIIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O/c16-15(17,18)11-7-20-13(21-8-11)23-5-3-22(4-6-23)12(9-24)14(10-19)1-2-14/h7-8H,1-6,10,19H2.
What are the key properties of 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone?
2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone has a molecular weight of 341.34 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclopropyl]-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethenone is sourced from PubChem (CID 170159839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).