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

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

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Related Compounds

methyl 5-[[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78898993
methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
CID 55760139
methyl 5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 9389658
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
2-amino-3-methoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 120986261
[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 47524815
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 120902661
methyl 5-[[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 166193099
methyl 2-methyl-5-[(4-methylsulfonyl-1,4-diazepan-1-yl)methyl]furan-3-carboxylate
CID 78845691
N-methyl-N-propan-2-yl-2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]acetamide
CID 86993491

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).