N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)

C32H33F7N6O6 — CID 117077662

About N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)

N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077662) has the molecular formula C32H33F7N6O6 and a molecular weight of 730.64 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077662
• Molecular Formula: C32H33F7N6O6
• Molecular Weight: 730.64 g/mol
• Exact Mass: 730.23
• IUPAC Name: N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCNc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H31FN6O2.2C2HF3O2/c1-34(2)14-13-31-28-26(20-3-5-22(29)6-4-20)27(33-37-28)21-11-12-30-25(19-21)32-23-7-9-24(10-8-23)35-15-17-36-18-16-35;2*3-2(4,5)1(6)7/h3-12,19,31H,13-18H2,1-2H3,(H,30,32);2*(H,6,7)
• InChIKey: FRLDBGAQMOFXRB-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 153.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.64
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) (CID 117077662) is N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCNc1onc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)c2)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FRLDBGAQMOFXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2.2C2HF3O2/c1-34(2)14-13-31-28-26(20-3-5-22(29)6-4-20)27(33-37-28)21-11-12-30-25(19-21)32-23-7-9-24(10-8-23)35-15-17-36-18-16-35;2*3-2(4,5)1(6)7/h3-12,19,31H,13-18H2,1-2H3,(H,30,32);2*(H,6,7).

What are the key properties of N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid)?

N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 730.64 g/mol, XLogP of 6.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-3-[2-(4-morpholin-4-ylanilino)-4-pyridinyl]-1,2-oxazol-5-yl]-N',N'-dimethylethane-1,2-diamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).