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

C22H22F3NO5S — CID 5275434

IUPAC(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-14(19(28)29)17(16-8-5-9-32-16)26(21)18(27)13-6-3-4-7-15(13)22(23,24)25/h3-9,12,14,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t14-,17+,21-/m0/s1
InChIKeyGMRIQTRWKFWFGF-OXTHUFEASA-N
MW469.48 g/mol
LogP4.92
Rot. Bonds6

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

(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275434) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is (2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275434
Molecular FormulaC22H22F3NO5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Name(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-14(19(28)29)17(16-8-5-9-32-16)26(21)18(27)13-6-3-4-7-15(13)22(23,24)25/h3-9,12,14,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t14-,17+,21-/m0/s1
InChIKeyGMRIQTRWKFWFGF-OXTHUFEASA-N
XLogP4.92
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.92
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-thiophen-2-yl-1-(3-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275433
(2S,4S,5R)-1-(3,4-dichlorobenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275435
(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
(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
(2S,4S,5R)-1-(4-chlorobenzoyl)-2-isobutyl-5-(2-thienyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275431
(2S,4S,5R)-4-carbamoyl-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 44432015
(2R,3S,5S)-5-carbamoyl-5-(2-methylpropyl)-2-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 44432016

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275434) is (2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is CC(C)C[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2cccs2)N1C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is GMRIQTRWKFWFGF-OXTHUFEASA-N. The full InChI is InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-14(19(28)29)17(16-8-5-9-32-16)26(21)18(27)13-6-3-4-7-15(13)22(23,24)25/h3-9,12,14,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t14-,17+,21-/m0/s1.
What are the key properties of (2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 469.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).