(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid

C25H19ClF3NO4 — CID 67258072

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C25H19ClF3NO4/c26-19-7-3-1-6-18(19)20-13-14-21(24(32)33)30(20)23(31)16-11-9-15(10-12-16)17-5-2-4-8-22(17)34-25(27,28)29/h1-12,20-21H,13-14H2,(H,32,33)/t20-,21+/m1/s1
InChIKeyAKJMJYCYTBZERG-RTWAWAEBSA-N
MW489.88 g/mol
LogP6.34
Rot. Bonds5

About (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67258072) has the molecular formula C25H19ClF3NO4 and a molecular weight of 489.88 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67258072
Molecular FormulaC25H19ClF3NO4
Molecular Weight489.88 g/mol
Exact Mass489.10
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C25H19ClF3NO4/c26-19-7-3-1-6-18(19)20-13-14-21(24(32)33)30(20)23(31)16-11-9-15(10-12-16)17-5-2-4-8-22(17)34-25(27,28)29/h1-12,20-21H,13-14H2,(H,32,33)/t20-,21+/m1/s1
InChIKeyAKJMJYCYTBZERG-RTWAWAEBSA-N
XLogP6.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.88
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 67258072) is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AKJMJYCYTBZERG-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H19ClF3NO4/c26-19-7-3-1-6-18(19)20-13-14-21(24(32)33)30(20)23(31)16-11-9-15(10-12-16)17-5-2-4-8-22(17)34-25(27,28)29/h1-12,20-21H,13-14H2,(H,32,33)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 489.88 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-(trifluoromethoxy)phenyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67258072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).