[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

C28H24F4N6O4 — CID 58040326

About [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone

[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (PubChem CID 58040326) has the molecular formula C28H24F4N6O4 and a molecular weight of 584.53 g/mol. Its IUPAC name is [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
• PubChem CID: 58040326
• Molecular Formula: C28H24F4N6O4
• Molecular Weight: 584.53 g/mol
• Exact Mass: 584.18
• IUPAC Name: [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
• SMILES: O=C(c1cccc(-c2nc(NCc3ccc(F)cc3)nc(OCC(F)(F)F)n2)c1)N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C28H24F4N6O4/c29-21-8-6-18(7-9-21)16-33-26-34-23(35-27(36-26)42-17-28(30,31)32)19-3-1-4-20(15-19)24(39)37-10-12-38(13-11-37)25(40)22-5-2-14-41-22/h1-9,14-15H,10-13,16-17H2,(H,33,34,35,36)
• InChIKey: MXFGNWXONAAPRW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 113.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?

The IUPAC name of [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone (CID 58040326) is [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone.

What is the SMILES notation for [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?

The canonical SMILES for [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is O=C(c1cccc(-c2nc(NCc3ccc(F)cc3)nc(OCC(F)(F)F)n2)c1)N1CCN(C(=O)c2ccco2)CC1.

What is the InChIKey of [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?

The InChIKey is MXFGNWXONAAPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O4/c29-21-8-6-18(7-9-21)16-33-26-34-23(35-27(36-26)42-17-28(30,31)32)19-3-1-4-20(15-19)24(39)37-10-12-38(13-11-37)25(40)22-5-2-14-41-22/h1-9,14-15H,10-13,16-17H2,(H,33,34,35,36).

What are the key properties of [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone?

[3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone has a molecular weight of 584.53 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58040326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).