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

C26H18ClF3N2O3 — CID 67257753

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C26H18ClF3N2O3/c27-21-4-2-1-3-20(21)22-11-12-23(25(34)35)32(22)24(33)16-7-5-15(6-8-16)19-10-9-18(26(28,29)30)13-17(19)14-31/h1-10,13,22-23H,11-12H2,(H,34,35)/t22-,23+/m1/s1
InChIKeyQLSFEWVHARDZMQ-PKTZIBPZSA-N
MW498.89 g/mol
LogP6.33
Rot. Bonds4

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257753) has the molecular formula C26H18ClF3N2O3 and a molecular weight of 498.89 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257753
Molecular FormulaC26H18ClF3N2O3
Molecular Weight498.89 g/mol
Exact Mass498.10
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C26H18ClF3N2O3/c27-21-4-2-1-3-20(21)22-11-12-23(25(34)35)32(22)24(33)16-7-5-15(6-8-16)19-10-9-18(26(28,29)30)13-17(19)14-31/h1-10,13,22-23H,11-12H2,(H,34,35)/t22-,23+/m1/s1
InChIKeyQLSFEWVHARDZMQ-PKTZIBPZSA-N
XLogP6.33
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.89
LogP ≤ 56.33
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-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 67257753) is (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid is N#Cc1cc(C(F)(F)F)ccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QLSFEWVHARDZMQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H18ClF3N2O3/c27-21-4-2-1-3-20(21)22-11-12-23(25(34)35)32(22)24(33)16-7-5-15(6-8-16)19-10-9-18(26(28,29)30)13-17(19)14-31/h1-10,13,22-23H,11-12H2,(H,34,35)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-[2-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 498.89 g/mol, XLogP of 6.33, 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-cyano-4-(trifluoromethyl)phenyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).