7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene

C18H22F3N5 — CID 162601679

IUPAC7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene
SMILESCN1CCN(C2=C3N(C)CN3C(=C3C=C(C(F)(F)F)C=CC3)C=N2)CC1
InChIInChI=1S/C18H22F3N5/c1-23-6-8-25(9-7-23)16-17-24(2)12-26(17)15(11-22-16)13-4-3-5-14(10-13)18(19,20)21/h3,5,10-11H,4,6-9,12H2,1-2H3
InChIKeyGKWNZGZHTANBJP-UHFFFAOYSA-N
MW365.40 g/mol
LogP2.35
Rot. Bonds1

About 7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene

7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene (PubChem CID 162601679) has the molecular formula C18H22F3N5 and a molecular weight of 365.40 g/mol. Its IUPAC name is 7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene.

Molecular Properties

Compound Name7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene
PubChem CID162601679
Molecular FormulaC18H22F3N5
Molecular Weight365.40 g/mol
Exact Mass365.18
IUPAC Name7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene
SMILESCN1CCN(C2=C3N(C)CN3C(=C3C=C(C(F)(F)F)C=CC3)C=N2)CC1
InChIInChI=1S/C18H22F3N5/c1-23-6-8-25(9-7-23)16-17-24(2)12-26(17)15(11-22-16)13-4-3-5-14(10-13)18(19,20)21/h3,5,10-11H,4,6-9,12H2,1-2H3
InChIKeyGKWNZGZHTANBJP-UHFFFAOYSA-N
XLogP2.35
TPSA25.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene?
The IUPAC name of 7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene (CID 162601679) is 7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene.
What is the SMILES notation for 7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene?
The canonical SMILES for 7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene is CN1CCN(C2=C3N(C)CN3C(=C3C=C(C(F)(F)F)C=CC3)C=N2)CC1.
What is the InChIKey of 7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene?
The InChIKey is GKWNZGZHTANBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5/c1-23-6-8-25(9-7-23)16-17-24(2)12-26(17)15(11-22-16)13-4-3-5-14(10-13)18(19,20)21/h3,5,10-11H,4,6-9,12H2,1-2H3.
What are the key properties of 7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene?
7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene has a molecular weight of 365.40 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(4-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-ylidene]-1,4,7-triazabicyclo[4.2.0]octa-3,5-diene is sourced from PubChem (CID 162601679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).