(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C25H18ClFN2O3 — CID 53258835

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C25H18ClFN2O3/c26-20-8-4-3-7-19(20)22-11-12-23(25(31)32)29(22)24(30)15-9-10-18(21(27)13-15)17-6-2-1-5-16(17)14-28/h1-10,13,22-23H,11-12H2,(H,31,32)/t22-,23+/m1/s1
InChIKeyUBAOIYSMYPXTCS-PKTZIBPZSA-N
MW448.88 g/mol
LogP5.45
Rot. Bonds4

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53258835) has the molecular formula C25H18ClFN2O3 and a molecular weight of 448.88 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID53258835
Molecular FormulaC25H18ClFN2O3
Molecular Weight448.88 g/mol
Exact Mass448.10
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1F
InChIInChI=1S/C25H18ClFN2O3/c26-20-8-4-3-7-19(20)22-11-12-23(25(31)32)29(22)24(30)15-9-10-18(21(27)13-15)17-6-2-1-5-16(17)14-28/h1-10,13,22-23H,11-12H2,(H,31,32)/t22-,23+/m1/s1
InChIKeyUBAOIYSMYPXTCS-PKTZIBPZSA-N
XLogP5.45
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.88
LogP ≤ 55.45
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-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 53258835) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid is N#Cc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1F.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UBAOIYSMYPXTCS-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H18ClFN2O3/c26-20-8-4-3-7-19(20)22-11-12-23(25(31)32)29(22)24(30)15-9-10-18(21(27)13-15)17-6-2-1-5-16(17)14-28/h1-10,13,22-23H,11-12H2,(H,31,32)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 448.88 g/mol, XLogP of 5.45, 4 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-cyanophenyl)-3-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).