4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine

C22H26ClF2N7O3 — CID 155175529

About 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine

4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine (PubChem CID 155175529) has the molecular formula C22H26ClF2N7O3 and a molecular weight of 509.95 g/mol. Its IUPAC name is 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 155175529
• Molecular Formula: C22H26ClF2N7O3
• Molecular Weight: 509.95 g/mol
• Exact Mass: 509.18
• IUPAC Name: 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine
• SMILES: COc1cc(Oc2ncnc(Nc3cc(N)c(N(C)CCN(C)C)cc3OC(F)F)n2)ccc1Cl
• InChI: InChI=1S/C22H26ClF2N7O3/c1-31(2)7-8-32(3)17-11-19(35-20(24)25)16(10-15(17)26)29-21-27-12-28-22(30-21)34-13-5-6-14(23)18(9-13)33-4/h5-6,9-12,20H,7-8,26H2,1-4H3,(H,27,28,29,30)
• InChIKey: YCZBPPGXXJYBGU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.95
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine (CID 155175529) is 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine is COc1cc(Oc2ncnc(Nc3cc(N)c(N(C)CCN(C)C)cc3OC(F)F)n2)ccc1Cl.

What is the InChIKey of 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is YCZBPPGXXJYBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N7O3/c1-31(2)7-8-32(3)17-11-19(35-20(24)25)16(10-15(17)26)29-21-27-12-28-22(30-21)34-13-5-6-14(23)18(9-13)33-4/h5-6,9-12,20H,7-8,26H2,1-4H3,(H,27,28,29,30).

What are the key properties of 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine?

4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 509.95 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(4-chloro-3-methoxyphenoxy)-1,3,5-triazin-2-yl]-5-(difluoromethoxy)-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 155175529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).