1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide

C34H52ClF2N3O2 — CID 143183921

About 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide

1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide (PubChem CID 143183921) has the molecular formula C34H52ClF2N3O2 and a molecular weight of 608.26 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide
• PubChem CID: 143183921
• Molecular Formula: C34H52ClF2N3O2
• Molecular Weight: 608.26 g/mol
• Exact Mass: 607.37
• IUPAC Name: 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide
• SMILES: CC.CC.CC(=O)NCc1cc(C)c(F)cc1C1CCN(C=O)CC1.CC(C)(C)N1CCC(c2ccc(Cl)cc2F)C1
• InChI: InChI=1S/C16H21FN2O2.C14H19ClFN.2C2H6/c1-11-7-14(9-18-12(2)21)15(8-16(11)17)13-3-5-19(10-20)6-4-13;1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16;2*1-2/h7-8,10,13H,3-6,9H2,1-2H3,(H,18,21);4-5,8,10H,6-7,9H2,1-3H3;2*1-2H3
• InChIKey: PMTROIKDOBVKHT-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.26
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide?

The IUPAC name of 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide (CID 143183921) is 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide.

What is the SMILES notation for 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide?

The canonical SMILES for 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide is CC.CC.CC(=O)NCc1cc(C)c(F)cc1C1CCN(C=O)CC1.CC(C)(C)N1CCC(c2ccc(Cl)cc2F)C1.

What is the InChIKey of 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide?

The InChIKey is PMTROIKDOBVKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2.C14H19ClFN.2C2H6/c1-11-7-14(9-18-12(2)21)15(8-16(11)17)13-3-5-19(10-20)6-4-13;1-14(2,3)17-7-6-10(9-17)12-5-4-11(15)8-13(12)16;2*1-2/h7-8,10,13H,3-6,9H2,1-2H3,(H,18,21);4-5,8,10H,6-7,9H2,1-3H3;2*1-2H3.

What are the key properties of 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide?

1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide has a molecular weight of 608.26 g/mol, XLogP of 8.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-(4-chloro-2-fluorophenyl)pyrrolidine;ethane;N-[[4-fluoro-2-(1-formylpiperidin-4-yl)-5-methylphenyl]methyl]acetamide is sourced from PubChem (CID 143183921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).