(6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine

C36H42FN3O3 — CID 70558097

About (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine

(6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine (PubChem CID 70558097) has the molecular formula C36H42FN3O3 and a molecular weight of 583.75 g/mol. Its IUPAC name is (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine.

Molecular Properties

• Compound Name: (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine
• PubChem CID: 70558097
• Molecular Formula: C36H42FN3O3
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.32
• IUPAC Name: (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine
• SMILES: CCCCNc1ccc(F)c([C@]2(C)CNCC(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c1
• InChI: InChI=1S/C36H42FN3O3/c1-5-6-22-39-29-16-21-33(37)32(23-29)35(2)25-38-24-34(43-35)40-36(26-10-8-7-9-11-26,27-12-17-30(41-3)18-13-27)28-14-19-31(42-4)20-15-28/h7-21,23,34,38-40H,5-6,22,24-25H2,1-4H3/t34?,35-/m0/s1
• InChIKey: NPPCODBBNDQLTH-HTIIIDOHSA-N
• XLogP: 6.80
• TPSA: 63.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine?

The IUPAC name of (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine (CID 70558097) is (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine.

What is the SMILES notation for (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine?

The canonical SMILES for (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine is CCCCNc1ccc(F)c([C@]2(C)CNCC(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c1.

What is the InChIKey of (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine?

The InChIKey is NPPCODBBNDQLTH-HTIIIDOHSA-N. The full InChI is InChI=1S/C36H42FN3O3/c1-5-6-22-39-29-16-21-33(37)32(23-29)35(2)25-38-24-34(43-35)40-36(26-10-8-7-9-11-26,27-12-17-30(41-3)18-13-27)28-14-19-31(42-4)20-15-28/h7-21,23,34,38-40H,5-6,22,24-25H2,1-4H3/t34?,35-/m0/s1.

What are the key properties of (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine?

(6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine has a molecular weight of 583.75 g/mol, XLogP of 6.80, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-[bis(4-methoxyphenyl)-phenylmethyl]-6-[5-(butylamino)-2-fluorophenyl]-6-methylmorpholin-2-amine is sourced from PubChem (CID 70558097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).