2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

C25H20F3NO5S — CID 10300774

IUPAC2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cccs1
InChIInChI=1S/C25H20F3NO5S/c26-25(27,28)17-10-8-16(9-11-17)21(30)29-20(19-7-4-12-35-19)18(22(31)32)14-24(29,23(33)34)13-15-5-2-1-3-6-15/h1-12,18,20H,13-14H2,(H,31,32)(H,33,34)
InChIKeyZWBGWCLJDBKFJF-UHFFFAOYSA-N
MW503.50 g/mol
LogP5.12
Rot. Bonds6

About 2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 10300774) has the molecular formula C25H20F3NO5S and a molecular weight of 503.50 g/mol. Its IUPAC name is 2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID10300774
Molecular FormulaC25H20F3NO5S
Molecular Weight503.50 g/mol
Exact Mass503.10
IUPAC Name2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cccs1
InChIInChI=1S/C25H20F3NO5S/c26-25(27,28)17-10-8-16(9-11-17)21(30)29-20(19-7-4-12-35-19)18(22(31)32)14-24(29,23(33)34)13-15-5-2-1-3-6-15/h1-12,18,20H,13-14H2,(H,31,32)(H,33,34)
InChIKeyZWBGWCLJDBKFJF-UHFFFAOYSA-N
XLogP5.12
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S,5R)-2-Isobutyl-5-(2-thienyl)-1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275422
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 44432022
(2S,4S,5R)-2-Isobutyl-5-p-tolyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275425
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(3-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275433
(2S,4S,5R)-2-isobutyl-1-(naphthalene-1-carbonyl)-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275437
(2S,4S,5R)-1-(4-tert-butylbenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 16110207
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892327
(2S,4S,5R)-2-(3-Methyl-butyl)-5-phenyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 44390013
(2S,4S,5R)-2-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432024
(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]-4-(trifluoromethylsulfonylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 44432025
Ditert-butyl 1-(4-tert-butylbenzoyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2,4-dicarboxylate
CID 44532898
(2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275416

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 10300774) is 2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is O=C(O)C1CC(Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)C1c1cccs1.
What is the InChIKey of 2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is ZWBGWCLJDBKFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO5S/c26-25(27,28)17-10-8-16(9-11-17)21(30)29-20(19-7-4-12-35-19)18(22(31)32)14-24(29,23(33)34)13-15-5-2-1-3-6-15/h1-12,18,20H,13-14H2,(H,31,32)(H,33,34).
What are the key properties of 2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 503.50 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 10300774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).