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

C18H25F3N2O2 — CID 154134738

IUPACpropyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
SMILESCCCOC(=O)C(C)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N2O2/c1-3-11-25-17(24)14(2)13-22-7-9-23(10-8-22)16-6-4-5-15(12-16)18(19,20)21/h4-6,12,14H,3,7-11,13H2,1-2H3
InChIKeyFTTVGGLLOKMUGH-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.42
Rot. Bonds6

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

propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate (PubChem CID 154134738) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namepropyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
PubChem CID154134738
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Namepropyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
SMILESCCCOC(=O)C(C)CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N2O2/c1-3-11-25-17(24)14(2)13-22-7-9-23(10-8-22)16-6-4-5-15(12-16)18(19,20)21/h4-6,12,14H,3,7-11,13H2,1-2H3
InChIKeyFTTVGGLLOKMUGH-UHFFFAOYSA-N
XLogP3.42
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
The IUPAC name of propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate (CID 154134738) is propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate.
What is the SMILES notation for propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
The canonical SMILES for propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate is CCCOC(=O)C(C)CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
The InChIKey is FTTVGGLLOKMUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-3-11-25-17(24)14(2)13-22-7-9-23(10-8-22)16-6-4-5-15(12-16)18(19,20)21/h4-6,12,14H,3,7-11,13H2,1-2H3.
What are the key properties of propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate has a molecular weight of 358.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 154134738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).