[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone

C23H20F6N6O2 — CID 3615273

IUPAC[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCNCC2)n1
InChIInChI=1S/C23H20F6N6O2/c24-22(25,26)18(23(27,28)29)37-21-33-19(32-20(34-21)35-12-10-30-11-13-35)31-16-9-5-4-8-15(16)17(36)14-6-2-1-3-7-14/h1-9,18,30H,10-13H2,(H,31,32,33,34)
InChIKeyRJNYJDBFEJRINN-UHFFFAOYSA-N
MW526.44 g/mol
LogP4.13
Rot. Bonds7

About [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone

[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone (PubChem CID 3615273) has the molecular formula C23H20F6N6O2 and a molecular weight of 526.44 g/mol. Its IUPAC name is [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
PubChem CID3615273
Molecular FormulaC23H20F6N6O2
Molecular Weight526.44 g/mol
Exact Mass526.16
IUPAC Name[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCNCC2)n1
InChIInChI=1S/C23H20F6N6O2/c24-22(25,26)18(23(27,28)29)37-21-33-19(32-20(34-21)35-12-10-30-11-13-35)31-16-9-5-4-8-15(16)17(36)14-6-2-1-3-7-14/h1-9,18,30H,10-13H2,(H,31,32,33,34)
InChIKeyRJNYJDBFEJRINN-UHFFFAOYSA-N
XLogP4.13
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone (CID 3615273) is [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCNCC2)n1.
What is the InChIKey of [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
The InChIKey is RJNYJDBFEJRINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N6O2/c24-22(25,26)18(23(27,28)29)37-21-33-19(32-20(34-21)35-12-10-30-11-13-35)31-16-9-5-4-8-15(16)17(36)14-6-2-1-3-7-14/h1-9,18,30H,10-13H2,(H,31,32,33,34).
What are the key properties of [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone?
[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone has a molecular weight of 526.44 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 3615273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).