5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C17H19F3N4O — CID 155044230

IUPAC5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCN1CCN(c2ccc(C3=NNC(=O)C4CC34)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H19F3N4O/c1-23-4-6-24(7-5-23)14-3-2-10(8-13(14)17(18,19)20)15-11-9-12(11)16(25)22-21-15/h2-3,8,11-12H,4-7,9H2,1H3,(H,22,25)
InChIKeyZUBQUSWICXURIV-UHFFFAOYSA-N
MW352.36 g/mol
LogP1.93
Rot. Bonds2

About 5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 155044230) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID155044230
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCN1CCN(c2ccc(C3=NNC(=O)C4CC34)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H19F3N4O/c1-23-4-6-24(7-5-23)14-3-2-10(8-13(14)17(18,19)20)15-11-9-12(11)16(25)22-21-15/h2-3,8,11-12H,4-7,9H2,1H3,(H,22,25)
InChIKeyZUBQUSWICXURIV-UHFFFAOYSA-N
XLogP1.93
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 155044230) is 5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for 5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is CN1CCN(c2ccc(C3=NNC(=O)C4CC34)cc2C(F)(F)F)CC1.
What is the InChIKey of 5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is ZUBQUSWICXURIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-23-4-6-24(7-5-23)14-3-2-10(8-13(14)17(18,19)20)15-11-9-12(11)16(25)22-21-15/h2-3,8,11-12H,4-7,9H2,1H3,(H,22,25).
What are the key properties of 5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 352.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 155044230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).