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

C24H23ClF3NO5 — CID 5275423

IUPAC(2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-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](c2ccc(Cl)cc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23ClF3NO5/c1-13(2)11-23(22(33)34)12-18(21(31)32)19(14-5-9-17(25)10-6-14)29(23)20(30)15-3-7-16(8-4-15)24(26,27)28/h3-10,13,18-19H,11-12H2,1-2H3,(H,31,32)(H,33,34)/t18-,19-,23-/m0/s1
InChIKeyYGJRNJNOXGXLHG-YDHSSHFGSA-N
MW497.90 g/mol
LogP5.52
Rot. Bonds6

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

(2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275423) has the molecular formula C24H23ClF3NO5 and a molecular weight of 497.90 g/mol. Its IUPAC name is (2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275423
Molecular FormulaC24H23ClF3NO5
Molecular Weight497.90 g/mol
Exact Mass497.12
IUPAC Name(2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-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](c2ccc(Cl)cc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23ClF3NO5/c1-13(2)11-23(22(33)34)12-18(21(31)32)19(14-5-9-17(25)10-6-14)29(23)20(30)15-3-7-16(8-4-15)24(26,27)28/h3-10,13,18-19H,11-12H2,1-2H3,(H,31,32)(H,33,34)/t18-,19-,23-/m0/s1
InChIKeyYGJRNJNOXGXLHG-YDHSSHFGSA-N
XLogP5.52
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.90
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275423) is (2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-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](c2ccc(Cl)cc2)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is YGJRNJNOXGXLHG-YDHSSHFGSA-N. The full InChI is InChI=1S/C24H23ClF3NO5/c1-13(2)11-23(22(33)34)12-18(21(31)32)19(14-5-9-17(25)10-6-14)29(23)20(30)15-3-7-16(8-4-15)24(26,27)28/h3-10,13,18-19H,11-12H2,1-2H3,(H,31,32)(H,33,34)/t18-,19-,23-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 497.90 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(4-chlorophenyl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).