methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate

C20H21F3N2O4 — CID 78880347

IUPACmethyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)oc1C
InChIInChI=1S/C20H21F3N2O4/c1-13-17(19(27)28-2)11-16(29-13)12-24-6-8-25(9-7-24)18(26)14-4-3-5-15(10-14)20(21,22)23/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyNYRHRNLXBGEFRA-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.35
Rot. Bonds4

About methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate

methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate (PubChem CID 78880347) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate
PubChem CID78880347
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Namemethyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate
SMILESCOC(=O)c1cc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)oc1C
InChIInChI=1S/C20H21F3N2O4/c1-13-17(19(27)28-2)11-16(29-13)12-24-6-8-25(9-7-24)18(26)14-4-3-5-15(10-14)20(21,22)23/h3-5,10-11H,6-9,12H2,1-2H3
InChIKeyNYRHRNLXBGEFRA-UHFFFAOYSA-N
XLogP3.35
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate (CID 78880347) is methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate is COC(=O)c1cc(CN2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)oc1C.
What is the InChIKey of methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate?
The InChIKey is NYRHRNLXBGEFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-13-17(19(27)28-2)11-16(29-13)12-24-6-8-25(9-7-24)18(26)14-4-3-5-15(10-14)20(21,22)23/h3-5,10-11H,6-9,12H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate?
methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate has a molecular weight of 410.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]furan-3-carboxylate is sourced from PubChem (CID 78880347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).