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

C19H20F3N3O5 — CID 33185126

IUPACmethyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C19H20F3N3O5/c1-12-9-14(30-17(12)18(26)29-2)11-23-5-7-24(8-6-23)15-4-3-13(19(20,21)22)10-16(15)25(27)28/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyQSCANIBZAJZYBR-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.62
Rot. Bonds5

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

methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate (PubChem CID 33185126) has the molecular formula C19H20F3N3O5 and a molecular weight of 427.38 g/mol. Its IUPAC name is methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate
PubChem CID33185126
Molecular FormulaC19H20F3N3O5
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC Namemethyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1oc(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1C
InChIInChI=1S/C19H20F3N3O5/c1-12-9-14(30-17(12)18(26)29-2)11-23-5-7-24(8-6-23)15-4-3-13(19(20,21)22)10-16(15)25(27)28/h3-4,9-10H,5-8,11H2,1-2H3
InChIKeyQSCANIBZAJZYBR-UHFFFAOYSA-N
XLogP3.62
TPSA89.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171
1-[2-nitro-4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 91214291
methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate
CID 42926052
N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376638
N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
1-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrrolidine-2,5-dione
CID 17385355
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 55354309
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate (CID 33185126) is methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1oc(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1C.
What is the InChIKey of methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is QSCANIBZAJZYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5/c1-12-9-14(30-17(12)18(26)29-2)11-23-5-7-24(8-6-23)15-4-3-13(19(20,21)22)10-16(15)25(27)28/h3-4,9-10H,5-8,11H2,1-2H3.
What are the key properties of methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate?
methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 427.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 33185126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).