methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate

C19H15F3N2O2 — CID 138713524

IUPACmethyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccc[nH]2)c1
InChIInChI=1S/C19H15F3N2O2/c1-26-18(25)12-4-9-17(15(11-12)16-3-2-10-23-16)24-14-7-5-13(6-8-14)19(20,21)22/h2-11,23-24H,1H3
InChIKeyMHIVZPDRLLIYDI-UHFFFAOYSA-N
MW360.34 g/mol
LogP5.23
Rot. Bonds4

About methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate

methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate (PubChem CID 138713524) has the molecular formula C19H15F3N2O2 and a molecular weight of 360.34 g/mol. Its IUPAC name is methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate
PubChem CID138713524
Molecular FormulaC19H15F3N2O2
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Namemethyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccc[nH]2)c1
InChIInChI=1S/C19H15F3N2O2/c1-26-18(25)12-4-9-17(15(11-12)16-3-2-10-23-16)24-14-7-5-13(6-8-14)19(20,21)22/h2-11,23-24H,1H3
InChIKeyMHIVZPDRLLIYDI-UHFFFAOYSA-N
XLogP5.23
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.34
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate 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

3-pyrimidin-2-yl-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138681877
methyl 3-amino-4-[3-(trifluoromethyl)anilino]benzoate
CID 100628739
methyl 3-bromo-4-[3-(trifluoromethyl)anilino]benzoate
CID 138680910
methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate
CID 155712969
3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 138682279
CID 166493171
CID 166493171
dimethyl 5-[[4-(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylate
CID 4810797
methyl 3-[2-[4-(trifluoromethyl)anilino]-1,3-oxazol-5-yl]benzoate
CID 139441273
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938
1-N,3-N,5-N-tris[2-[4-(trifluoromethyl)anilino]phenyl]benzene-1,3,5-tricarboxamide
CID 90291612
methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate?
The IUPAC name of methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate (CID 138713524) is methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate is COC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2ccc[nH]2)c1.
What is the InChIKey of methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate?
The InChIKey is MHIVZPDRLLIYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O2/c1-26-18(25)12-4-9-17(15(11-12)16-3-2-10-23-16)24-14-7-5-13(6-8-14)19(20,21)22/h2-11,23-24H,1H3.
What are the key properties of methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate?
methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate has a molecular weight of 360.34 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-pyrrol-2-yl)-4-[4-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 138713524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).