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

C23H21F18N9O3 — CID 4020108

IUPAC4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine
SMILESCCCCNc1nc(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/C23H21F18N9O3/c1-2-3-4-42-12-43-13(45-15(44-12)51-9(18(24,25)26)19(27,28)29)49-5-7-50(8-6-49)14-46-16(52-10(20(30,31)32)21(33,34)35)48-17(47-14)53-11(22(36,37)38)23(39,40)41/h9-11H,2-8H2,1H3,(H,42,43,44,45)
InChIKeyDXKDNJZTCJAPKR-UHFFFAOYSA-N
MW813.44 g/mol
LogP6.21
Rot. Bonds12

About 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine (PubChem CID 4020108) has the molecular formula C23H21F18N9O3 and a molecular weight of 813.44 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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine
PubChem CID4020108
Molecular FormulaC23H21F18N9O3
Molecular Weight813.44 g/mol
Exact Mass813.15
IUPAC Name4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine
SMILESCCCCNc1nc(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/C23H21F18N9O3/c1-2-3-4-42-12-43-13(45-15(44-12)51-9(18(24,25)26)19(27,28)29)49-5-7-50(8-6-49)14-46-16(52-10(20(30,31)32)21(33,34)35)48-17(47-14)53-11(22(36,37)38)23(39,40)41/h9-11H,2-8H2,1H3,(H,42,43,44,45)
InChIKeyDXKDNJZTCJAPKR-UHFFFAOYSA-N
XLogP6.21
TPSA123.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.44
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine (CID 4020108) is 4-[4-[4,6-bis(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]piperazin-1-yl]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine is CCCCNc1nc(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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine?
The InChIKey is DXKDNJZTCJAPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F18N9O3/c1-2-3-4-42-12-43-13(45-15(44-12)51-9(18(24,25)26)19(27,28)29)49-5-7-50(8-6-49)14-46-16(52-10(20(30,31)32)21(33,34)35)48-17(47-14)53-11(22(36,37)38)23(39,40)41/h9-11H,2-8H2,1H3,(H,42,43,44,45).
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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine has a molecular weight of 813.44 g/mol, XLogP of 6.21, 12 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]-N-butyl-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 4020108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).