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

C24H24F3NO5 — CID 5275418

IUPAC(2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCCCC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3NO5/c1-2-3-13-23(22(32)33)14-18(21(30)31)19(15-7-5-4-6-8-15)28(23)20(29)16-9-11-17(12-10-16)24(25,26)27/h4-12,18-19H,2-3,13-14H2,1H3,(H,30,31)(H,32,33)/t18-,19-,23-/m0/s1
InChIKeyRUWGNNQAGVSHCP-YDHSSHFGSA-N
MW463.45 g/mol
LogP5.01
Rot. Bonds7

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

(2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275418) has the molecular formula C24H24F3NO5 and a molecular weight of 463.45 g/mol. Its IUPAC name is (2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275418
Molecular FormulaC24H24F3NO5
Molecular Weight463.45 g/mol
Exact Mass463.16
IUPAC Name(2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCCCC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F3NO5/c1-2-3-13-23(22(32)33)14-18(21(30)31)19(15-7-5-4-6-8-15)28(23)20(29)16-9-11-17(12-10-16)24(25,26)27/h4-12,18-19H,2-3,13-14H2,1H3,(H,30,31)(H,32,33)/t18-,19-,23-/m0/s1
InChIKeyRUWGNNQAGVSHCP-YDHSSHFGSA-N
XLogP5.01
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.45
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275418) is (2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is CCCC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is RUWGNNQAGVSHCP-YDHSSHFGSA-N. The full InChI is InChI=1S/C24H24F3NO5/c1-2-3-13-23(22(32)33)14-18(21(30)31)19(15-7-5-4-6-8-15)28(23)20(29)16-9-11-17(12-10-16)24(25,26)27/h4-12,18-19H,2-3,13-14H2,1H3,(H,30,31)(H,32,33)/t18-,19-,23-/m0/s1.
What are the key properties of (2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 463.45 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-butyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).