tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate

C27H42BF9N6O6 — CID 165128225

IUPACtris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate
SMILESCC(C)CN1CCN(C(F)(F)OB(OC(F)(F)N2CCN(CC(C)C)C(=O)C2F)OC(F)(F)N2CCN(CC(C)C)C(=O)C2F)C(F)C1=O
InChIInChI=1S/C27H42BF9N6O6/c1-16(2)13-38-7-10-41(19(29)22(38)44)25(32,33)47-28(48-26(34,35)42-11-8-39(14-17(3)4)23(45)20(42)30)49-27(36,37)43-12-9-40(15-18(5)6)24(46)21(43)31/h16-21H,7-15H2,1-6H3
InChIKeyFICLEQFZRJQQPB-UHFFFAOYSA-N
MW728.46 g/mol
LogP2.96
Rot. Bonds15

About tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate

tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate (PubChem CID 165128225) has the molecular formula C27H42BF9N6O6 and a molecular weight of 728.46 g/mol. Its IUPAC name is tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate.

Molecular Properties

Compound Nametris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate
PubChem CID165128225
Molecular FormulaC27H42BF9N6O6
Molecular Weight728.46 g/mol
Exact Mass728.31
IUPAC Nametris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate
SMILESCC(C)CN1CCN(C(F)(F)OB(OC(F)(F)N2CCN(CC(C)C)C(=O)C2F)OC(F)(F)N2CCN(CC(C)C)C(=O)C2F)C(F)C1=O
InChIInChI=1S/C27H42BF9N6O6/c1-16(2)13-38-7-10-41(19(29)22(38)44)25(32,33)47-28(48-26(34,35)42-11-8-39(14-17(3)4)23(45)20(42)30)49-27(36,37)43-12-9-40(15-18(5)6)24(46)21(43)31/h16-21H,7-15H2,1-6H3
InChIKeyFICLEQFZRJQQPB-UHFFFAOYSA-N
XLogP2.96
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate?
The IUPAC name of tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate (CID 165128225) is tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate.
What is the SMILES notation for tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate?
The canonical SMILES for tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate is CC(C)CN1CCN(C(F)(F)OB(OC(F)(F)N2CCN(CC(C)C)C(=O)C2F)OC(F)(F)N2CCN(CC(C)C)C(=O)C2F)C(F)C1=O.
What is the InChIKey of tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate?
The InChIKey is FICLEQFZRJQQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42BF9N6O6/c1-16(2)13-38-7-10-41(19(29)22(38)44)25(32,33)47-28(48-26(34,35)42-11-8-39(14-17(3)4)23(45)20(42)30)49-27(36,37)43-12-9-40(15-18(5)6)24(46)21(43)31/h16-21H,7-15H2,1-6H3.
What are the key properties of tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate?
tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate has a molecular weight of 728.46 g/mol, XLogP of 2.96, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[difluoro-[2-fluoro-4-(2-methylpropyl)-3-oxopiperazin-1-yl]methyl] borate is sourced from PubChem (CID 165128225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).