1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine

C25H26Cl2F3N3O — CID 89203473

About 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine

1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine (PubChem CID 89203473) has the molecular formula C25H26Cl2F3N3O and a molecular weight of 512.40 g/mol. Its IUPAC name is 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine
• PubChem CID: 89203473
• Molecular Formula: C25H26Cl2F3N3O
• Molecular Weight: 512.40 g/mol
• Exact Mass: 511.14
• IUPAC Name: 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine
• SMILES: C=C(CNC(=C)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C)NC(C)C
• InChI: InChI=1S/C25H26Cl2F3N3O/c1-14(2)32-16(4)13-31-17(5)22-7-6-18(8-15(22)3)23-12-24(34-33-23,25(28,29)30)19-9-20(26)11-21(27)10-19/h6-11,14,31-32H,4-5,12-13H2,1-3H3
• InChIKey: XNVBKHQMOQQWDB-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.40
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine?

The IUPAC name of 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine (CID 89203473) is 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine.

What is the SMILES notation for 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine?

The canonical SMILES for 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine is C=C(CNC(=C)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C)NC(C)C.

What is the InChIKey of 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine?

The InChIKey is XNVBKHQMOQQWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F3N3O/c1-14(2)32-16(4)13-31-17(5)22-7-6-18(8-15(22)3)23-12-24(34-33-23,25(28,29)30)19-9-20(26)11-21(27)10-19/h6-11,14,31-32H,4-5,12-13H2,1-3H3.

What are the key properties of 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine?

1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine has a molecular weight of 512.40 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[1-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]ethenyl]-2-N-propan-2-ylprop-2-ene-1,2-diamine is sourced from PubChem (CID 89203473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).