(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C26H27Cl2F3N2O5 — CID 67296946

IUPAC(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)N[C@H](C(=O)O)[C@@H]1c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26Cl2N2O3.C2HF3O2/c1-23(2,3)12-19-24(13-27,17-9-8-16(26)11-18(17)31-4)20(21(28-19)22(29)30)14-6-5-7-15(25)10-14;3-2(4,5)1(6)7/h5-11,19-21,28H,12H2,1-4H3,(H,29,30);(H,6,7)/t19-,20-,21-,24-;/m0./s1
InChIKeyOZEDLLFPZAYBQE-YBTNPCODSA-N
MW575.41 g/mol
LogP6.04
Rot. Bonds5

About (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67296946) has the molecular formula C26H27Cl2F3N2O5 and a molecular weight of 575.41 g/mol. Its IUPAC name is (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67296946
Molecular FormulaC26H27Cl2F3N2O5
Molecular Weight575.41 g/mol
Exact Mass574.12
IUPAC Name(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)N[C@H](C(=O)O)[C@@H]1c1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26Cl2N2O3.C2HF3O2/c1-23(2,3)12-19-24(13-27,17-9-8-16(26)11-18(17)31-4)20(21(28-19)22(29)30)14-6-5-7-15(25)10-14;3-2(4,5)1(6)7/h5-11,19-21,28H,12H2,1-4H3,(H,29,30);(H,6,7)/t19-,20-,21-,24-;/m0./s1
InChIKeyOZEDLLFPZAYBQE-YBTNPCODSA-N
XLogP6.04
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.41
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67296946) is (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cc(Cl)ccc1[C@@]1(C#N)[C@H](CC(C)(C)C)N[C@H](C(=O)O)[C@@H]1c1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OZEDLLFPZAYBQE-YBTNPCODSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3.C2HF3O2/c1-23(2,3)12-19-24(13-27,17-9-8-16(26)11-18(17)31-4)20(21(28-19)22(29)30)14-6-5-7-15(25)10-14;3-2(4,5)1(6)7/h5-11,19-21,28H,12H2,1-4H3,(H,29,30);(H,6,7)/t19-,20-,21-,24-;/m0./s1.
What are the key properties of (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 575.41 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-4-(4-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67296946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).