(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid

C23H20Cl2N2O2 — CID 175268362

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1Cc1ccc(-c2ccccc2Cl)nc1
InChIInChI=1S/C23H20Cl2N2O2/c24-18-7-3-1-5-16(18)20-10-9-15(13-26-20)14-27-21(11-12-22(27)23(28)29)17-6-2-4-8-19(17)25/h1-10,13,21-22H,11-12,14H2,(H,28,29)/t21-,22+/m1/s1
InChIKeyJMUYYLFNMKDZRT-YADHBBJMSA-N
MW427.33 g/mol
LogP5.85
Rot. Bonds5

About (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175268362) has the molecular formula C23H20Cl2N2O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID175268362
Molecular FormulaC23H20Cl2N2O2
Molecular Weight427.33 g/mol
Exact Mass426.09
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1Cc1ccc(-c2ccccc2Cl)nc1
InChIInChI=1S/C23H20Cl2N2O2/c24-18-7-3-1-5-16(18)20-10-9-15(13-26-20)14-27-21(11-12-22(27)23(28)29)17-6-2-4-8-19(17)25/h1-10,13,21-22H,11-12,14H2,(H,28,29)/t21-,22+/m1/s1
InChIKeyJMUYYLFNMKDZRT-YADHBBJMSA-N
XLogP5.85
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 55.85
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-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid (CID 175268362) is (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1Cc1ccc(-c2ccccc2Cl)nc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JMUYYLFNMKDZRT-YADHBBJMSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2/c24-18-7-3-1-5-16(18)20-10-9-15(13-26-20)14-27-21(11-12-22(27)23(28)29)17-6-2-4-8-19(17)25/h1-10,13,21-22H,11-12,14H2,(H,28,29)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 427.33 g/mol, XLogP of 5.85, 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-[[6-(2-chlorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175268362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).