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

C29H31ClF3N7O5S — CID 56839127

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

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[5-(cyclopropylsulfonylamino)-5-oxopentyl]benzamide (PubChem CID 56839127) has the molecular formula C29H31ClF3N7O5S and a molecular weight of 682.12 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-[5-(cyclopropylsulfonylamino)-5-oxopentyl]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-[5-(cyclopropylsulfonylamino)-5-oxopentyl]benzamide
• PubChem CID: 56839127
• Molecular Formula: C29H31ClF3N7O5S
• Molecular Weight: 682.12 g/mol
• Exact Mass: 681.17
• IUPAC Name: 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[5-(cyclopropylsulfonylamino)-5-oxopentyl]benzamide
• SMILES: O=C(CCCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C29H31ClF3N7O5S/c30-20-8-6-19(7-9-20)28(14-15-28)39-26-36-25(37-27(38-26)45-17-29(31,32)33)35-21-10-4-18(5-11-21)24(42)34-16-2-1-3-23(41)40-46(43,44)22-12-13-22/h4-11,22H,1-3,12-17H2,(H,34,42)(H,40,41)(H2,35,36,37,38,39)
• InChIKey: NETPAMCEGYHEBQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 164.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.12
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-(cyclopropylsulfonylamino)-5-oxopentyl]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-[5-(cyclopropylsulfonylamino)-5-oxopentyl]benzamide (CID 56839127) is 4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[5-(cyclopropylsulfonylamino)-5-oxopentyl]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-[5-(cyclopropylsulfonylamino)-5-oxopentyl]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-[5-(cyclopropylsulfonylamino)-5-oxopentyl]benzamide is O=C(CCCCNC(=O)c1ccc(Nc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1)NS(=O)(=O)C1CC1.

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-[5-(cyclopropylsulfonylamino)-5-oxopentyl]benzamide?

The InChIKey is NETPAMCEGYHEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N7O5S/c30-20-8-6-19(7-9-20)28(14-15-28)39-26-36-25(37-27(38-26)45-17-29(31,32)33)35-21-10-4-18(5-11-21)24(42)34-16-2-1-3-23(41)40-46(43,44)22-12-13-22/h4-11,22H,1-3,12-17H2,(H,34,42)(H,40,41)(H2,35,36,37,38,39).

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-[5-(cyclopropylsulfonylamino)-5-oxopentyl]benzamide?

4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N-[5-(cyclopropylsulfonylamino)-5-oxopentyl]benzamide has a molecular weight of 682.12 g/mol, XLogP of 4.82, 15 rotatable bonds, 4 hydrogen bond donors, and 10 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-[5-(cyclopropylsulfonylamino)-5-oxopentyl]benzamide is sourced from PubChem (CID 56839127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).