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

C27H22F3NO5 — CID 5275416

IUPAC(2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@](Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H22F3NO5/c28-27(29,30)20-13-11-19(12-14-20)23(32)31-22(18-9-5-2-6-10-18)21(24(33)34)16-26(31,25(35)36)15-17-7-3-1-4-8-17/h1-14,21-22H,15-16H2,(H,33,34)(H,35,36)/t21-,22-,26-/m0/s1
InChIKeyXHTFCPDOJVIKHA-MCEYFSPLSA-N
MW497.47 g/mol
LogP5.06
Rot. Bonds6

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

(2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (PubChem CID 5275416) has the molecular formula C27H22F3NO5 and a molecular weight of 497.47 g/mol. Its IUPAC name is (2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
PubChem CID5275416
Molecular FormulaC27H22F3NO5
Molecular Weight497.47 g/mol
Exact Mass497.15
IUPAC Name(2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@](Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C27H22F3NO5/c28-27(29,30)20-13-11-19(12-14-20)23(32)31-22(18-9-5-2-6-10-18)21(24(33)34)16-26(31,25(35)36)15-17-7-3-1-4-8-17/h1-14,21-22H,15-16H2,(H,33,34)(H,35,36)/t21-,22-,26-/m0/s1
InChIKeyXHTFCPDOJVIKHA-MCEYFSPLSA-N
XLogP5.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The IUPAC name of (2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid (CID 5275416) is (2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The canonical SMILES for (2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is O=C(O)[C@H]1C[C@@](Cc2ccccc2)(C(=O)O)N(C(=O)c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
The InChIKey is XHTFCPDOJVIKHA-MCEYFSPLSA-N. The full InChI is InChI=1S/C27H22F3NO5/c28-27(29,30)20-13-11-19(12-14-20)23(32)31-22(18-9-5-2-6-10-18)21(24(33)34)16-26(31,25(35)36)15-17-7-3-1-4-8-17/h1-14,21-22H,15-16H2,(H,33,34)(H,35,36)/t21-,22-,26-/m0/s1.
What are the key properties of (2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid?
(2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid has a molecular weight of 497.47 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-benzyl-5-phenyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid is sourced from PubChem (CID 5275416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).