(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

C27H27Cl2F5N2O4 — CID 87344792

IUPAC(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
SMILESCC(C)C(C)(C)C[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/C25H26Cl2F2N2O2.C2HF3O2/c1-13(2)24(3,4)11-19-25(12-30,16-9-8-14(26)10-18(16)28)20(22(31-19)23(32)33)15-6-5-7-17(27)21(15)29;3-2(4,5)1(6)7/h5-10,13,19-20,22,31H,11H2,1-4H3,(H,32,33);(H,6,7)/t19-,20-,22+,25-;/m0./s1
InChIKeyMDPHBMIEMNYEQH-IAAAPTKQSA-N
MW609.42 g/mol
LogP6.95
Rot. Bonds6

About (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

(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 (PubChem CID 87344792) has the molecular formula C27H27Cl2F5N2O4 and a molecular weight of 609.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87344792
Molecular FormulaC27H27Cl2F5N2O4
Molecular Weight609.42 g/mol
Exact Mass608.13
IUPAC Name(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
SMILESCC(C)C(C)(C)C[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/C25H26Cl2F2N2O2.C2HF3O2/c1-13(2)24(3,4)11-19-25(12-30,16-9-8-14(26)10-18(16)28)20(22(31-19)23(32)33)15-6-5-7-17(27)21(15)29;3-2(4,5)1(6)7/h5-10,13,19-20,22,31H,11H2,1-4H3,(H,32,33);(H,6,7)/t19-,20-,22+,25-;/m0./s1
InChIKeyMDPHBMIEMNYEQH-IAAAPTKQSA-N
XLogP6.95
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.42
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
(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
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
(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate
CID 87344789
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[(2-methylcyclohexyl)methyl]pyrrolidine-2-carboxylic acid
CID 68619063
3-[4-[2-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-2-oxoethyl]phenyl]propanoic acid
CID 147815502
tert-butyl 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethyl-3-oxo-3-phenylmethoxypropyl)pyrrolidine-2-carboxylate
CID 67297241

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-(2,2,3-trimethylbutyl)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-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 87344792) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(C)(C)C[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-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MDPHBMIEMNYEQH-IAAAPTKQSA-N. The full InChI is InChI=1S/C25H26Cl2F2N2O2.C2HF3O2/c1-13(2)24(3,4)11-19-25(12-30,16-9-8-14(26)10-18(16)28)20(22(31-19)23(32)33)15-6-5-7-17(27)21(15)29;3-2(4,5)1(6)7/h5-10,13,19-20,22,31H,11H2,1-4H3,(H,32,33);(H,6,7)/t19-,20-,22+,25-;/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-(2,2,3-trimethylbutyl)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-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 609.42 g/mol, XLogP of 6.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87344792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).