4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide

C24H23Cl2F3N6O4S — CID 56838674

About 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide (PubChem CID 56838674) has the molecular formula C24H23Cl2F3N6O4S and a molecular weight of 619.45 g/mol. Its IUPAC name is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide
• PubChem CID: 56838674
• Molecular Formula: C24H23Cl2F3N6O4S
• Molecular Weight: 619.45 g/mol
• Exact Mass: 618.08
• IUPAC Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide
• SMILES: O=C(NS(=O)(=O)CCCCl)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C24H23Cl2F3N6O4S/c25-12-1-13-40(37,38)35-19(36)15-2-8-18(9-3-15)30-20-31-21(33-22(32-20)39-14-24(27,28)29)34-23(10-11-23)16-4-6-17(26)7-5-16/h2-9H,1,10-14H2,(H,35,36)(H2,30,31,32,33,34)
• InChIKey: FNFLPPVMXUNCAF-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 135.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.45
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide?

The IUPAC name of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide (CID 56838674) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide.

What is the SMILES notation for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide?

The canonical SMILES for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide is O=C(NS(=O)(=O)CCCCl)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.

What is the InChIKey of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide?

The InChIKey is FNFLPPVMXUNCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N6O4S/c25-12-1-13-40(37,38)35-19(36)15-2-8-18(9-3-15)30-20-31-21(33-22(32-20)39-14-24(27,28)29)34-23(10-11-23)16-4-6-17(26)7-5-16/h2-9H,1,10-14H2,(H,35,36)(H2,30,31,32,33,34).

What are the key properties of 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide?

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide has a molecular weight of 619.45 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-(3-chloropropylsulfonyl)benzamide is sourced from PubChem (CID 56838674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).