methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate

C35H34Cl2F2N2O4 — CID 67957720

About methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate

methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate (PubChem CID 67957720) has the molecular formula C35H34Cl2F2N2O4 and a molecular weight of 655.57 g/mol. Its IUPAC name is methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate
• PubChem CID: 67957720
• Molecular Formula: C35H34Cl2F2N2O4
• Molecular Weight: 655.57 g/mol
• Exact Mass: 654.19
• IUPAC Name: methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate
• SMILES: COC(=O)c1ccc(C#CCN2C(CO)C(c3cccc(Cl)c3F)C(C#N)(c3ccc(Cl)cc3F)C2CC(C)(C)C)cc1OC
• InChI: InChI=1S/C35H34Cl2F2N2O4/c1-34(2,3)18-30-35(20-40,25-14-12-22(36)17-27(25)38)31(24-9-6-10-26(37)32(24)39)28(19-42)41(30)15-7-8-21-11-13-23(33(43)45-5)29(16-21)44-4/h6,9-14,16-17,28,30-31,42H,15,18-19H2,1-5H3
• InChIKey: JJUVLFPSCDNEIN-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.57
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate?

The IUPAC name of methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate (CID 67957720) is methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate.

What is the SMILES notation for methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate?

The canonical SMILES for methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate is COC(=O)c1ccc(C#CCN2C(CO)C(c3cccc(Cl)c3F)C(C#N)(c3ccc(Cl)cc3F)C2CC(C)(C)C)cc1OC.

What is the InChIKey of methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate?

The InChIKey is JJUVLFPSCDNEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34Cl2F2N2O4/c1-34(2,3)18-30-35(20-40,25-14-12-22(36)17-27(25)38)31(24-9-6-10-26(37)32(24)39)28(19-42)41(30)15-7-8-21-11-13-23(33(43)45-5)29(16-21)44-4/h6,9-14,16-17,28,30-31,42H,15,18-19H2,1-5H3.

What are the key properties of methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate?

methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate has a molecular weight of 655.57 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]-2-methoxybenzoate is sourced from PubChem (CID 67957720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).