2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

C22H22F3NO5S — CID 10276858

IUPAC2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2ccsc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO5S/c1-12(2)9-21(20(30)31)10-16(19(28)29)17(14-7-8-32-11-14)26(21)18(27)13-3-5-15(6-4-13)22(23,24)25/h3-8,11-12,16-17H,9-10H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyPNHKSXCIYBXIKT-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.92
Rot. Bonds6

About 2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid

2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 10276858) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID10276858
Molecular FormulaC22H22F3NO5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Name2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC(C)CC1(C(=O)O)CC(C(=O)O)C(c2ccsc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO5S/c1-12(2)9-21(20(30)31)10-16(19(28)29)17(14-7-8-32-11-14)26(21)18(27)13-3-5-15(6-4-13)22(23,24)25/h3-8,11-12,16-17H,9-10H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyPNHKSXCIYBXIKT-UHFFFAOYSA-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 2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of 2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 10276858) is 2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is CC(C)CC1(C(=O)O)CC(C(=O)O)C(c2ccsc2)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is PNHKSXCIYBXIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5S/c1-12(2)9-21(20(30)31)10-16(19(28)29)17(14-7-8-32-11-14)26(21)18(27)13-3-5-15(6-4-13)22(23,24)25/h3-8,11-12,16-17H,9-10H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
2-(2-methylpropyl)-5-thiophen-3-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 2-(2-methylpropyl)-5-thiophen-3-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 10276858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).