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

C25H27ClF3N7O2 — CID 123700436

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

N-(4-aminobutyl)-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 123700436) has the molecular formula C25H27ClF3N7O2 and a molecular weight of 549.99 g/mol. Its IUPAC name is N-(4-aminobutyl)-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(4-aminobutyl)-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 123700436
• Molecular Formula: C25H27ClF3N7O2
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-(4-aminobutyl)-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: NCCCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H27ClF3N7O2/c26-18-7-5-17(6-8-18)24(11-12-24)36-22-33-21(34-23(35-22)38-15-25(27,28)29)32-19-9-3-16(4-10-19)20(37)31-14-2-1-13-30/h3-10H,1-2,11-15,30H2,(H,31,37)(H2,32,33,34,35,36)
• InChIKey: QADAQBMVOJKKIW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 127.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-aminobutyl)-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide (CID 123700436) is N-(4-aminobutyl)-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide.

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

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

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

The InChIKey is QADAQBMVOJKKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2/c26-18-7-5-17(6-8-18)24(11-12-24)36-22-33-21(34-23(35-22)38-15-25(27,28)29)32-19-9-3-16(4-10-19)20(37)31-14-2-1-13-30/h3-10H,1-2,11-15,30H2,(H,31,37)(H2,32,33,34,35,36).

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

N-(4-aminobutyl)-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 549.99 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminobutyl)-4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 123700436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).