3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile

C41H35ClF3N3O3 — CID 71009108

About 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile

3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile (PubChem CID 71009108) has the molecular formula C41H35ClF3N3O3 and a molecular weight of 710.20 g/mol. Its IUPAC name is 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile.

Molecular Properties

• Compound Name: 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile
• PubChem CID: 71009108
• Molecular Formula: C41H35ClF3N3O3
• Molecular Weight: 710.20 g/mol
• Exact Mass: 709.23
• IUPAC Name: 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile
• SMILES: COc1ccc(C(NC2=NC(C)(c3cc(-c4cc(C#N)ccc4Cl)ccc3F)C(F)(F)C(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C41H35ClF3N3O3/c1-38(2)41(44,45)39(3,34-24-27(12-22-36(34)43)33-23-26(25-46)11-21-35(33)42)47-37(51-38)48-40(28-9-7-6-8-10-28,29-13-17-31(49-4)18-14-29)30-15-19-32(50-5)20-16-30/h6-24H,1-5H3,(H,47,48)
• InChIKey: LCINOCVVRFXJFO-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.20
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile?

The IUPAC name of 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile (CID 71009108) is 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile.

What is the SMILES notation for 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile?

The canonical SMILES for 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile is COc1ccc(C(NC2=NC(C)(c3cc(-c4cc(C#N)ccc4Cl)ccc3F)C(F)(F)C(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile?

The InChIKey is LCINOCVVRFXJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35ClF3N3O3/c1-38(2)41(44,45)39(3,34-24-27(12-22-36(34)43)33-23-26(25-46)11-21-35(33)42)47-37(51-38)48-40(28-9-7-6-8-10-28,29-13-17-31(49-4)18-14-29)30-15-19-32(50-5)20-16-30/h6-24H,1-5H3,(H,47,48).

What are the key properties of 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile?

3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile has a molecular weight of 710.20 g/mol, XLogP of 9.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl]-4-fluorophenyl]-4-chlorobenzonitrile is sourced from PubChem (CID 71009108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).