1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone

C17H11F18N5O — CID 2828110

IUPAC1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n2)CC1
InChIInChI=1S/C17H11F18N5O/c1-6(41)39-2-4-40(5-3-39)9-37-7(10(12(18,19)20,13(21,22)23)14(24,25)26)36-8(38-9)11(15(27,28)29,16(30,31)32)17(33,34)35/h2-5H2,1H3
InChIKeyNJSUBEWCPYADMR-UHFFFAOYSA-N
MW643.27 g/mol
LogP5.39
Rot. Bonds3

About 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone

1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone (PubChem CID 2828110) has the molecular formula C17H11F18N5O and a molecular weight of 643.27 g/mol. Its IUPAC name is 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
PubChem CID2828110
Molecular FormulaC17H11F18N5O
Molecular Weight643.27 g/mol
Exact Mass643.07
IUPAC Name1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n2)CC1
InChIInChI=1S/C17H11F18N5O/c1-6(41)39-2-4-40(5-3-39)9-37-7(10(12(18,19)20,13(21,22)23)14(24,25)26)36-8(38-9)11(15(27,28)29,16(30,31)32)17(33,34)35/h2-5H2,1H3
InChIKeyNJSUBEWCPYADMR-UHFFFAOYSA-N
XLogP5.39
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.27
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone (CID 2828110) is 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)nc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is NJSUBEWCPYADMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F18N5O/c1-6(41)39-2-4-40(5-3-39)9-37-7(10(12(18,19)20,13(21,22)23)14(24,25)26)36-8(38-9)11(15(27,28)29,16(30,31)32)17(33,34)35/h2-5H2,1H3.
What are the key properties of 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone?
1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 643.27 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2828110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).