tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate

C31H43FN4O4Si — CID 25232419

About tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate

tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate (PubChem CID 25232419) has the molecular formula C31H43FN4O4Si and a molecular weight of 582.79 g/mol. Its IUPAC name is tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate
• PubChem CID: 25232419
• Molecular Formula: C31H43FN4O4Si
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.30
• IUPAC Name: tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate
• SMILES: COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C31H43FN4O4Si/c1-19(2)41(20(3)4,21(5)6)40-28-15-25(38-10)14-26(29(28)32)27(17-34)36-24-12-11-22(16-33)23(13-24)18-35-30(37)39-31(7,8)9/h11-15,19-21,27,36H,18H2,1-10H3,(H,35,37)
• InChIKey: RIHGRMHTDGXFKB-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 116.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate (CID 25232419) is tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate is COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)c(CNC(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate?

The InChIKey is RIHGRMHTDGXFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43FN4O4Si/c1-19(2)41(20(3)4,21(5)6)40-28-15-25(38-10)14-26(29(28)32)27(17-34)36-24-12-11-22(16-33)23(13-24)18-35-30(37)39-31(7,8)9/h11-15,19-21,27,36H,18H2,1-10H3,(H,35,37).

What are the key properties of tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate?

tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate has a molecular weight of 582.79 g/mol, XLogP of 7.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-cyano-5-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 25232419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).