1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C21H22F3NO2 — CID 3470962

IUPAC1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(C(c2cccc(C(F)(F)F)c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C21H22F3NO2/c1-13-9-14(2)11-16(10-13)19(25-8-4-7-18(25)20(26)27)15-5-3-6-17(12-15)21(22,23)24/h3,5-6,9-12,18-19H,4,7-8H2,1-2H3,(H,26,27)
InChIKeyVTMMBVVZTOVTNS-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.96
Rot. Bonds4

About 1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3470962) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID3470962
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(C(c2cccc(C(F)(F)F)c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C21H22F3NO2/c1-13-9-14(2)11-16(10-13)19(25-8-4-7-18(25)20(26)27)15-5-3-6-17(12-15)21(22,23)24/h3,5-6,9-12,18-19H,4,7-8H2,1-2H3,(H,26,27)
InChIKeyVTMMBVVZTOVTNS-UHFFFAOYSA-N
XLogP4.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4317253
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3914402
1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5001366
1-[(2-ethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5179597
1-[(3,5-dimethylphenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4297331
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219187
1-[(2-fluorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242089
1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3986635
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242773
1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 3470962) is 1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is Cc1cc(C)cc(C(c2cccc(C(F)(F)F)c2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VTMMBVVZTOVTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-13-9-14(2)11-16(10-13)19(25-8-4-7-18(25)20(26)27)15-5-3-6-17(12-15)21(22,23)24/h3,5-6,9-12,18-19H,4,7-8H2,1-2H3,(H,26,27).
What are the key properties of 1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 377.41 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3470962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).