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

C30H28Cl2F2N2O3 — CID 59249560

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CC(C)(C)C[C@@H]2N[C@@H](C(=O)O)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C30H28Cl2F2N2O3/c1-29(2,14-17-7-10-19(39-3)11-8-17)15-24-30(16-35,21-12-9-18(31)13-23(21)33)25(27(36-24)28(37)38)20-5-4-6-22(32)26(20)34/h4-13,24-25,27,36H,14-15H2,1-3H3,(H,37,38)/t24-,25-,27+,30-/m0/s1
InChIKeyIJPZTCAIAKTNRH-GYGMMGKSSA-N
MW573.47 g/mol
LogP6.91
Rot. Bonds8

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

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid (PubChem CID 59249560) has the molecular formula C30H28Cl2F2N2O3 and a molecular weight of 573.47 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid
PubChem CID59249560
Molecular FormulaC30H28Cl2F2N2O3
Molecular Weight573.47 g/mol
Exact Mass572.14
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CC(C)(C)C[C@@H]2N[C@@H](C(=O)O)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C30H28Cl2F2N2O3/c1-29(2,14-17-7-10-19(39-3)11-8-17)15-24-30(16-35,21-12-9-18(31)13-23(21)33)25(27(36-24)28(37)38)20-5-4-6-22(32)26(20)34/h4-13,24-25,27,36H,14-15H2,1-3H3,(H,37,38)/t24-,25-,27+,30-/m0/s1
InChIKeyIJPZTCAIAKTNRH-GYGMMGKSSA-N
XLogP6.91
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid with MolForge

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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-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid (CID 59249560) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid is COc1ccc(CC(C)(C)C[C@@H]2N[C@@H](C(=O)O)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IJPZTCAIAKTNRH-GYGMMGKSSA-N. The full InChI is InChI=1S/C30H28Cl2F2N2O3/c1-29(2,14-17-7-10-19(39-3)11-8-17)15-24-30(16-35,21-12-9-18(31)13-23(21)33)25(27(36-24)28(37)38)20-5-4-6-22(32)26(20)34/h4-13,24-25,27,36H,14-15H2,1-3H3,(H,37,38)/t24-,25-,27+,30-/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-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid has a molecular weight of 573.47 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 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-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59249560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).