1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

C40H46ClF2N3O3Si — CID 177211068

About 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (PubChem CID 177211068) has the molecular formula C40H46ClF2N3O3Si and a molecular weight of 718.36 g/mol. Its IUPAC name is 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• PubChem CID: 177211068
• Molecular Formula: C40H46ClF2N3O3Si
• Molecular Weight: 718.36 g/mol
• Exact Mass: 717.30
• IUPAC Name: 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• SMILES: CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(CC(F)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
• InChI: InChI=1S/C40H46ClF2N3O3Si/c1-27(2)31-19-13-14-20-33(31)40(38(48)45-36-22-35(43)34(41)21-32(36)37(47)44-6)25-46(26-40)23-28(42)24-49-50(39(3,4)5,29-15-9-7-10-16-29)30-17-11-8-12-18-30/h7-22,27-28H,23-26H2,1-6H3,(H,44,47)(H,45,48)
• InChIKey: HNHFOFCCINOJOW-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.36
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The IUPAC name of 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (CID 177211068) is 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.

What is the SMILES notation for 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The canonical SMILES for 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CN(CC(F)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.

What is the InChIKey of 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The InChIKey is HNHFOFCCINOJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClF2N3O3Si/c1-27(2)31-19-13-14-20-33(31)40(38(48)45-36-22-35(43)34(41)21-32(36)37(47)44-6)25-46(26-40)23-28(42)24-49-50(39(3,4)5,29-15-9-7-10-16-29)30-17-11-8-12-18-30/h7-22,27-28H,23-26H2,1-6H3,(H,44,47)(H,45,48).

What are the key properties of 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide has a molecular weight of 718.36 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 177211068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).