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

C22H20F3NO5 — CID 5275417

IUPAC(2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO5/c1-2-21(20(30)31)12-16(19(28)29)17(13-6-4-3-5-7-13)26(21)18(27)14-8-10-15(11-9-14)22(23,24)25/h3-11,16-17H,2,12H2,1H3,(H,28,29)(H,30,31)/t16-,17-,21-/m0/s1
InChIKeyLACBZSMSGSSMGE-FIKGOQFSSA-N
MW435.40 g/mol
LogP4.23
Rot. Bonds5

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

(2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275417) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275417
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Name(2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](c2ccccc2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H20F3NO5/c1-2-21(20(30)31)12-16(19(28)29)17(13-6-4-3-5-7-13)26(21)18(27)14-8-10-15(11-9-14)22(23,24)25/h3-11,16-17H,2,12H2,1H3,(H,28,29)(H,30,31)/t16-,17-,21-/m0/s1
InChIKeyLACBZSMSGSSMGE-FIKGOQFSSA-N
XLogP4.23
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.23
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-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275417) is (2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is CC[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-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is LACBZSMSGSSMGE-FIKGOQFSSA-N. The full InChI is InChI=1S/C22H20F3NO5/c1-2-21(20(30)31)12-16(19(28)29)17(13-6-4-3-5-7-13)26(21)18(27)14-8-10-15(11-9-14)22(23,24)25/h3-11,16-17H,2,12H2,1H3,(H,28,29)(H,30,31)/t16-,17-,21-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 435.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-ethyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).