methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate

C16H18F3NO3 — CID 67152795

IUPACmethyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(C)=O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-10(21)20-7-5-11(6-8-20)13-4-3-12(15(22)23-2)9-14(13)16(17,18)19/h3-4,9,11H,5-8H2,1-2H3
InChIKeyDBPLQLWXTHDWPV-UHFFFAOYSA-N
MW329.32 g/mol
LogP3.22
Rot. Bonds2

About methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate

methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate (PubChem CID 67152795) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate
PubChem CID67152795
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Namemethyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(C)=O)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-10(21)20-7-5-11(6-8-20)13-4-3-12(15(22)23-2)9-14(13)16(17,18)19/h3-4,9,11H,5-8H2,1-2H3
InChIKeyDBPLQLWXTHDWPV-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate (CID 67152795) is methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(C2CCN(C(C)=O)CC2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate?
The InChIKey is DBPLQLWXTHDWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-10(21)20-7-5-11(6-8-20)13-4-3-12(15(22)23-2)9-14(13)16(17,18)19/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate?
methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate has a molecular weight of 329.32 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-acetylpiperidin-4-yl)-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 67152795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).