(2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

C23H22Cl2F2N2O2 — CID 70942215

IUPAC(2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CC1N[C@H](C(=O)O)C(c2ccc(F)c(Cl)c2)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C23H22Cl2F2N2O2/c1-22(2,3)10-18-23(11-28,14-6-5-13(24)9-17(14)27)19(20(29-18)21(30)31)12-4-7-16(26)15(25)8-12/h4-9,18-20,29H,10H2,1-3H3,(H,30,31)/t18?,19?,20-,23?/m0/s1
InChIKeyPXYWXXXEGWPVAN-BDIPSUJLSA-N
MW467.34 g/mol
LogP5.68
Rot. Bonds4

About (2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid

(2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (PubChem CID 70942215) has the molecular formula C23H22Cl2F2N2O2 and a molecular weight of 467.34 g/mol. Its IUPAC name is (2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
PubChem CID70942215
Molecular FormulaC23H22Cl2F2N2O2
Molecular Weight467.34 g/mol
Exact Mass466.10
IUPAC Name(2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)CC1N[C@H](C(=O)O)C(c2ccc(F)c(Cl)c2)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C23H22Cl2F2N2O2/c1-22(2,3)10-18-23(11-28,14-6-5-13(24)9-17(14)27)19(20(29-18)21(30)31)12-4-7-16(26)15(25)8-12/h4-9,18-20,29H,10H2,1-3H3,(H,30,31)/t18?,19?,20-,23?/m0/s1
InChIKeyPXYWXXXEGWPVAN-BDIPSUJLSA-N
XLogP5.68
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249608
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249632
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
(3S,4R,5S)-4-amino-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 70236694
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate
CID 172702197
4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 67296950
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
CID 68617643
tert-butyl (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249389
4-amino-2-fluorobenzamide;(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 172692495
(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
CID 70941690

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid (CID 70942215) is (2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is CC(C)(C)CC1N[C@H](C(=O)O)C(c2ccc(F)c(Cl)c2)C1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PXYWXXXEGWPVAN-BDIPSUJLSA-N. The full InChI is InChI=1S/C23H22Cl2F2N2O2/c1-22(2,3)10-18-23(11-28,14-6-5-13(24)9-17(14)27)19(20(29-18)21(30)31)12-4-7-16(26)15(25)8-12/h4-9,18-20,29H,10H2,1-3H3,(H,30,31)/t18?,19?,20-,23?/m0/s1.
What are the key properties of (2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid?
(2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid has a molecular weight of 467.34 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70942215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).