methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate

C17H23F3N2O5 — CID 3236080

IUPACmethyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(c1cc(OC)c(O)c(OC)c1)(N1CCNC(C)C1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O5/c1-10-9-22(6-5-21-10)16(15(24)27-4,17(18,19)20)11-7-12(25-2)14(23)13(8-11)26-3/h7-8,10,21,23H,5-6,9H2,1-4H3
InChIKeyIBEHLLZABMFSQV-UHFFFAOYSA-N
MW392.37 g/mol
LogP1.63
Rot. Bonds5

About methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate

methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate (PubChem CID 3236080) has the molecular formula C17H23F3N2O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate
PubChem CID3236080
Molecular FormulaC17H23F3N2O5
Molecular Weight392.37 g/mol
Exact Mass392.16
IUPAC Namemethyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate
SMILESCOC(=O)C(c1cc(OC)c(O)c(OC)c1)(N1CCNC(C)C1)C(F)(F)F
InChIInChI=1S/C17H23F3N2O5/c1-10-9-22(6-5-21-10)16(15(24)27-4,17(18,19)20)11-7-12(25-2)14(23)13(8-11)26-3/h7-8,10,21,23H,5-6,9H2,1-4H3
InChIKeyIBEHLLZABMFSQV-UHFFFAOYSA-N
XLogP1.63
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate (CID 3236080) is methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate is COC(=O)C(c1cc(OC)c(O)c(OC)c1)(N1CCNC(C)C1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate?
The InChIKey is IBEHLLZABMFSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O5/c1-10-9-22(6-5-21-10)16(15(24)27-4,17(18,19)20)11-7-12(25-2)14(23)13(8-11)26-3/h7-8,10,21,23H,5-6,9H2,1-4H3.
What are the key properties of methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate?
methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate has a molecular weight of 392.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 3236080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).