(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C25H21Cl2F5N2O5 — CID 87344675

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(O)(C1CC1)[C@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20Cl2F2N2O3.C2HF3O2/c1-22(32,11-5-6-11)21-23(10-28,14-8-7-12(24)9-16(14)26)17(19(29-21)20(30)31)13-3-2-4-15(25)18(13)27;3-2(4,5)1(6)7/h2-4,7-9,11,17,19,21,29,32H,5-6H2,1H3,(H,30,31);(H,6,7)/t17-,19+,21+,22?,23+;/m0./s1
InChIKeyYGAMDPGPRVBRSH-HTJQHQJQSA-N
MW595.35 g/mol
LogP5.04
Rot. Bonds5

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 87344675) has the molecular formula C25H21Cl2F5N2O5 and a molecular weight of 595.35 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID87344675
Molecular FormulaC25H21Cl2F5N2O5
Molecular Weight595.35 g/mol
Exact Mass594.07
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(O)(C1CC1)[C@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20Cl2F2N2O3.C2HF3O2/c1-22(32,11-5-6-11)21-23(10-28,14-8-7-12(24)9-16(14)26)17(19(29-21)20(30)31)13-3-2-4-15(25)18(13)27;3-2(4,5)1(6)7/h2-4,7-9,11,17,19,21,29,32H,5-6H2,1H3,(H,30,31);(H,6,7)/t17-,19+,21+,22?,23+;/m0./s1
InChIKeyYGAMDPGPRVBRSH-HTJQHQJQSA-N
XLogP5.04
TPSA130.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.35
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87344792
(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
(2S,3S,4S,5S)-5-tert-butyl-3-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-4-cyanopyrrolidine-2-carboxylic acid
CID 70941738
(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
(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
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 86640325
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid
CID 68619063
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclobutyl-2-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 67368044
tert-butyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-methylpyrrolidine-2-carboxylate
CID 58046965
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 87344675) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(O)(C1CC1)[C@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YGAMDPGPRVBRSH-HTJQHQJQSA-N. The full InChI is InChI=1S/C23H20Cl2F2N2O3.C2HF3O2/c1-22(32,11-5-6-11)21-23(10-28,14-8-7-12(24)9-16(14)26)17(19(29-21)20(30)31)13-3-2-4-15(25)18(13)27;3-2(4,5)1(6)7/h2-4,7-9,11,17,19,21,29,32H,5-6H2,1H3,(H,30,31);(H,6,7)/t17-,19+,21+,22?,23+;/m0./s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 595.35 g/mol, XLogP of 5.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(1-cyclopropyl-1-hydroxyethyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87344675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).