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

C33H32Cl2F2N2O3 — CID 147815502

About 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

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 (PubChem CID 147815502) has the molecular formula C33H32Cl2F2N2O3 and a molecular weight of 613.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 147815502
• Molecular Formula: C33H32Cl2F2N2O3
• Molecular Weight: 613.53 g/mol
• Exact Mass: 612.18
• IUPAC Name: 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
• SMILES: CC(C)(C)C[C@@H]1N[C@@H](C(=O)Cc2ccc(CCC(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C33H32Cl2F2N2O3/c1-32(2,3)17-27-33(18-38,23-13-12-21(34)16-25(23)36)29(22-5-4-6-24(35)30(22)37)31(39-27)26(40)15-20-9-7-19(8-10-20)11-14-28(41)42/h4-10,12-13,16,27,29,31,39H,11,14-15,17H2,1-3H3,(H,41,42)/t27-,29-,31-,33-/m0/s1
• InChIKey: HOFJMWIHGYVVHS-GKHPIFDXSA-N
• XLogP: 7.42
• TPSA: 90.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)C[C@@H]1N[C@@H](C(=O)Cc2ccc(CCC(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.

What is the InChIKey of 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?

The InChIKey is HOFJMWIHGYVVHS-GKHPIFDXSA-N. The full InChI is InChI=1S/C33H32Cl2F2N2O3/c1-32(2,3)17-27-33(18-38,23-13-12-21(34)16-25(23)36)29(22-5-4-6-24(35)30(22)37)31(39-27)26(40)15-20-9-7-19(8-10-20)11-14-28(41)42/h4-10,12-13,16,27,29,31,39H,11,14-15,17H2,1-3H3,(H,41,42)/t27-,29-,31-,33-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 613.53 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 147815502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).