methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate

C13H17F3N4O2 — CID 18526460

IUPACmethyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-22-11(21)3-5-19-6-8-20(9-7-19)12-17-4-2-10(18-12)13(14,15)16/h2,4H,3,5-9H2,1H3
InChIKeyASJOCGRTPMHJPX-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.18
Rot. Bonds4

About methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate

methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate (PubChem CID 18526460) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate
PubChem CID18526460
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Namemethyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N4O2/c1-22-11(21)3-5-19-6-8-20(9-7-19)12-17-4-2-10(18-12)13(14,15)16/h2,4H,3,5-9H2,1H3
InChIKeyASJOCGRTPMHJPX-UHFFFAOYSA-N
XLogP1.18
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
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 ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate (CID 18526460) is methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate?
The InChIKey is ASJOCGRTPMHJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-22-11(21)3-5-19-6-8-20(9-7-19)12-17-4-2-10(18-12)13(14,15)16/h2,4H,3,5-9H2,1H3.
What are the key properties of methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate?
methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate has a molecular weight of 318.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 18526460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).