ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate

C35H38Cl2F2N2O3 — CID 57411076

About ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate

ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate (PubChem CID 57411076) has the molecular formula C35H38Cl2F2N2O3 and a molecular weight of 643.60 g/mol. Its IUPAC name is ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate
• PubChem CID: 57411076
• Molecular Formula: C35H38Cl2F2N2O3
• Molecular Weight: 643.60 g/mol
• Exact Mass: 642.22
• IUPAC Name: ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate
• SMILES: CCOC(=O)c1ccc(CCCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)cc1
• InChI: InChI=1S/C35H38Cl2F2N2O3/c1-5-44-33(43)23-13-11-22(12-14-23)8-7-17-41-29(20-42)31(25-9-6-10-27(37)32(25)39)35(21-40,30(41)19-34(2,3)4)26-16-15-24(36)18-28(26)38/h6,9-16,18,29-31,42H,5,7-8,17,19-20H2,1-4H3/t29-,30-,31-,35-/m0/s1
• InChIKey: WSVRICNNZAMYLF-DDWAFBAVSA-N
• XLogP: 8.11
• TPSA: 73.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.60
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate?

The IUPAC name of ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate (CID 57411076) is ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate.

What is the SMILES notation for ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate?

The canonical SMILES for ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate is CCOC(=O)c1ccc(CCCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)cc1.

What is the InChIKey of ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate?

The InChIKey is WSVRICNNZAMYLF-DDWAFBAVSA-N. The full InChI is InChI=1S/C35H38Cl2F2N2O3/c1-5-44-33(43)23-13-11-22(12-14-23)8-7-17-41-29(20-42)31(25-9-6-10-27(37)32(25)39)35(21-40,30(41)19-34(2,3)4)26-16-15-24(36)18-28(26)38/h6,9-16,18,29-31,42H,5,7-8,17,19-20H2,1-4H3/t29-,30-,31-,35-/m0/s1.

What are the key properties of ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate?

ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate has a molecular weight of 643.60 g/mol, XLogP of 8.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]propyl]benzoate is sourced from PubChem (CID 57411076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).