3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C13H17F3N4O2 — CID 56826570

IUPAC3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-22-9-3-11(21)19-5-7-20(8-6-19)12-17-4-2-10(18-12)13(14,15)16/h2,4H,3,5-9H2,1H3
InChIKeyRHDVMJXNPKRESS-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.18
Rot. Bonds4

About 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 56826570) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID56826570
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCOCCC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-22-9-3-11(21)19-5-7-20(8-6-19)12-17-4-2-10(18-12)13(14,15)16/h2,4H,3,5-9H2,1H3
InChIKeyRHDVMJXNPKRESS-UHFFFAOYSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one 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 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 56826570) is 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is COCCC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is RHDVMJXNPKRESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-22-9-3-11(21)19-5-7-20(8-6-19)12-17-4-2-10(18-12)13(14,15)16/h2,4H,3,5-9H2,1H3.
What are the key properties of 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 318.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56826570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).