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

C22H22F3NO5S — CID 16727650

IUPAC(2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(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)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21+/m1/s1
InChIKeyZNCZVHCYBGHCHA-KUDFPVQQSA-N
MW469.48 g/mol
LogP4.92
Rot. Bonds6

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

(2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 16727650) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is (2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID16727650
Molecular FormulaC22H22F3NO5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Name(2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(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)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21+/m1/s1
InChIKeyZNCZVHCYBGHCHA-KUDFPVQQSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 16727650) is (2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(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)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is ZNCZVHCYBGHCHA-KUDFPVQQSA-N. The full InChI is InChI=1S/C22H22F3NO5S/c1-12(2)10-21(20(30)31)11-15(19(28)29)17(16-4-3-9-32-16)26(21)18(27)13-5-7-14(8-6-13)22(23,24)25/h3-9,12,15,17H,10-11H2,1-2H3,(H,28,29)(H,30,31)/t15-,17+,21+/m1/s1.
What are the key properties of (2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(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,4R,5S)-2-(2-methylpropyl)-5-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 16727650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).