4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine

C22H17F18N9O3 — CID 4020158

IUPAC4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine
SMILESC=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCN(c3nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C22H17F18N9O3/c1-2-3-41-11-42-12(44-14(43-11)50-8(17(23,24)25)18(26,27)28)48-4-6-49(7-5-48)13-45-15(51-9(19(29,30)31)20(32,33)34)47-16(46-13)52-10(21(35,36)37)22(38,39)40/h2,8-10H,1,3-7H2,(H,41,42,43,44)
InChIKeyKLZOCTKUOLLPND-UHFFFAOYSA-N
MW797.40 g/mol
LogP5.60
Rot. Bonds11

About 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine

4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine (PubChem CID 4020158) has the molecular formula C22H17F18N9O3 and a molecular weight of 797.40 g/mol. Its IUPAC name is 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine
PubChem CID4020158
Molecular FormulaC22H17F18N9O3
Molecular Weight797.40 g/mol
Exact Mass797.12
IUPAC Name4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine
SMILESC=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCN(c3nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C22H17F18N9O3/c1-2-3-41-11-42-12(44-14(43-11)50-8(17(23,24)25)18(26,27)28)48-4-6-49(7-5-48)13-45-15(51-9(19(29,30)31)20(32,33)34)47-16(46-13)52-10(21(35,36)37)22(38,39)40/h2,8-10H,1,3-7H2,(H,41,42,43,44)
InChIKeyKLZOCTKUOLLPND-UHFFFAOYSA-N
XLogP5.60
TPSA123.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine (CID 4020158) is 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine is C=CCNc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCN(c3nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n3)CC2)n1.
What is the InChIKey of 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine?
The InChIKey is KLZOCTKUOLLPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F18N9O3/c1-2-3-41-11-42-12(44-14(43-11)50-8(17(23,24)25)18(26,27)28)48-4-6-49(7-5-48)13-45-15(51-9(19(29,30)31)20(32,33)34)47-16(46-13)52-10(21(35,36)37)22(38,39)40/h2,8-10H,1,3-7H2,(H,41,42,43,44).
What are the key properties of 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine?
4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine has a molecular weight of 797.40 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-N-prop-2-enyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 4020158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).