1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C20H20F3NO3 — CID 5001366

IUPAC1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2cccc(C(F)(F)F)c2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C20H20F3NO3/c1-27-16-9-7-13(8-10-16)18(24-11-3-6-17(24)19(25)26)14-4-2-5-15(12-14)20(21,22)23/h2,4-5,7-10,12,17-18H,3,6,11H2,1H3,(H,25,26)
InChIKeyZOPUUUVZJQBDIC-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.35
Rot. Bonds5

About 1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5001366) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID5001366
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2cccc(C(F)(F)F)c2)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C20H20F3NO3/c1-27-16-9-7-13(8-10-16)18(24-11-3-6-17(24)19(25)26)14-4-2-5-15(12-14)20(21,22)23/h2,4-5,7-10,12,17-18H,3,6,11H2,1H3,(H,25,26)
InChIKeyZOPUUUVZJQBDIC-UHFFFAOYSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3914402
1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4317253
1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3470962
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939632
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3388969
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219187
1-[(2-ethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5179597
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3579365
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 5001366) is 1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2cccc(C(F)(F)F)c2)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZOPUUUVZJQBDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-27-16-9-7-13(8-10-16)18(24-11-3-6-17(24)19(25)26)14-4-2-5-15(12-14)20(21,22)23/h2,4-5,7-10,12,17-18H,3,6,11H2,1H3,(H,25,26).
What are the key properties of 1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5001366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).