(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C40H32ClF4N3O4 — CID 90308169

About (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90308169) has the molecular formula C40H32ClF4N3O4 and a molecular weight of 730.16 g/mol. Its IUPAC name is (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

• Compound Name: (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• PubChem CID: 90308169
• Molecular Formula: C40H32ClF4N3O4
• Molecular Weight: 730.16 g/mol
• Exact Mass: 729.20
• IUPAC Name: (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• SMILES: COc1ccc(C(NC2=N[C@](C)(c3cc(-c4nc5ccc(Cl)cc5o4)ccc3F)CC(C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H32ClF4N3O4/c1-38(31-21-24(9-19-32(31)42)36-46-33-20-14-28(41)22-34(33)51-36)23-35(40(43,44)45)52-37(47-38)48-39(25-7-5-4-6-8-25,26-10-15-29(49-2)16-11-26)27-12-17-30(50-3)18-13-27/h4-22,35H,23H2,1-3H3,(H,47,48)/t35?,38-/m0/s1
• InChIKey: YMQIXJBLILXSLB-SHXCFHCCSA-N
• XLogP: 9.81
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.16
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The IUPAC name of (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90308169) is (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

What is the SMILES notation for (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The canonical SMILES for (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is COc1ccc(C(NC2=N[C@](C)(c3cc(-c4nc5ccc(Cl)cc5o4)ccc3F)CC(C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The InChIKey is YMQIXJBLILXSLB-SHXCFHCCSA-N. The full InChI is InChI=1S/C40H32ClF4N3O4/c1-38(31-21-24(9-19-32(31)42)36-46-33-20-14-28(41)22-34(33)51-36)23-35(40(43,44)45)52-37(47-38)48-39(25-7-5-4-6-8-25,26-10-15-29(49-2)16-11-26)27-12-17-30(50-3)18-13-27/h4-22,35H,23H2,1-3H3,(H,47,48)/t35?,38-/m0/s1.

What are the key properties of (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

(4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 730.16 g/mol, XLogP of 9.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[bis(4-methoxyphenyl)-phenylmethyl]-4-[5-(6-chloro-1,3-benzoxazol-2-yl)-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90308169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).