1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C21H21BrF3NO4 — CID 5212378

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(Br)c(C(c2ccccc2C(F)(F)F)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C21H21BrF3NO4/c1-29-17-10-13(15(22)11-18(17)30-2)19(26-9-5-8-16(26)20(27)28)12-6-3-4-7-14(12)21(23,24)25/h3-4,6-7,10-11,16,19H,5,8-9H2,1-2H3,(H,27,28)
InChIKeyGSLYRHCUXZCYMS-UHFFFAOYSA-N
MW488.30 g/mol
LogP5.12
Rot. Bonds6

About 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5212378) has the molecular formula C21H21BrF3NO4 and a molecular weight of 488.30 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID5212378
Molecular FormulaC21H21BrF3NO4
Molecular Weight488.30 g/mol
Exact Mass487.06
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(Br)c(C(c2ccccc2C(F)(F)F)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C21H21BrF3NO4/c1-29-17-10-13(15(22)11-18(17)30-2)19(26-9-5-8-16(26)20(27)28)12-6-3-4-7-14(12)21(23,24)25/h3-4,6-7,10-11,16,19H,5,8-9H2,1-2H3,(H,27,28)
InChIKeyGSLYRHCUXZCYMS-UHFFFAOYSA-N
XLogP5.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.30
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid 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

1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3912326
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4030407
1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4002773
1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5018574
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5169999
1-[[2-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5162124
1-[(4-fluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3628647
1-[furan-2-yl-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5178360
1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 5212378) is 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is COc1cc(Br)c(C(c2ccccc2C(F)(F)F)N2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GSLYRHCUXZCYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3NO4/c1-29-17-10-13(15(22)11-18(17)30-2)19(26-9-5-8-16(26)20(27)28)12-6-3-4-7-14(12)21(23,24)25/h3-4,6-7,10-11,16,19H,5,8-9H2,1-2H3,(H,27,28).
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 488.30 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5212378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).