(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine

C40H37ClF3N3O3 — CID 71009160

About (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine

(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine (PubChem CID 71009160) has the molecular formula C40H37ClF3N3O3 and a molecular weight of 700.20 g/mol. Its IUPAC name is (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine.

Molecular Properties

• Compound Name: (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
• PubChem CID: 71009160
• Molecular Formula: C40H37ClF3N3O3
• Molecular Weight: 700.20 g/mol
• Exact Mass: 699.25
• IUPAC Name: (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine
• SMILES: COc1ccc(C(NC2=N[C@](C)(c3cc(Nc4ccccc4Cl)ccc3F)C(F)(F)C(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H37ClF3N3O3/c1-37(2)40(43,44)38(3,32-25-29(19-24-34(32)42)45-35-14-10-9-13-33(35)41)46-36(50-37)47-39(26-11-7-6-8-12-26,27-15-20-30(48-4)21-16-27)28-17-22-31(49-5)23-18-28/h6-25,45H,1-5H3,(H,46,47)/t38-/m1/s1
• InChIKey: OIHRZWNZDWAWSJ-KXQOOQHDSA-N
• XLogP: 9.84
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.20
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
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 (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?

The IUPAC name of (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine (CID 71009160) is (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine.

What is the SMILES notation for (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?

The canonical SMILES for (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine is COc1ccc(C(NC2=N[C@](C)(c3cc(Nc4ccccc4Cl)ccc3F)C(F)(F)C(C)(C)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?

The InChIKey is OIHRZWNZDWAWSJ-KXQOOQHDSA-N. The full InChI is InChI=1S/C40H37ClF3N3O3/c1-37(2)40(43,44)38(3,32-25-29(19-24-34(32)42)45-35-14-10-9-13-33(35)41)46-36(50-37)47-39(26-11-7-6-8-12-26,27-15-20-30(48-4)21-16-27)28-17-22-31(49-5)23-18-28/h6-25,45H,1-5H3,(H,46,47)/t38-/m1/s1.

What are the key properties of (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine?

(4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine has a molecular weight of 700.20 g/mol, XLogP of 9.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(2-chloroanilino)-2-fluorophenyl]-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-2-amine is sourced from PubChem (CID 71009160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).