2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile

C23H20F3N3 — CID 54224485

IUPAC2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
SMILESCN1CCN(C2=Cc3ccccc3C(=CC#N)c3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H20F3N3/c1-28-10-12-29(13-11-28)22-14-16-4-2-3-5-18(16)20(8-9-27)19-7-6-17(15-21(19)22)23(24,25)26/h2-8,14-15H,10-13H2,1H3
InChIKeyQEWZNSQWRBYLSN-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.72
Rot. Bonds1

About 2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile

2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile (PubChem CID 54224485) has the molecular formula C23H20F3N3 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile.

Molecular Properties

Compound Name2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
PubChem CID54224485
Molecular FormulaC23H20F3N3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
SMILESCN1CCN(C2=Cc3ccccc3C(=CC#N)c3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C23H20F3N3/c1-28-10-12-29(13-11-28)22-14-16-4-2-3-5-18(16)20(8-9-27)19-7-6-17(15-21(19)22)23(24,25)26/h2-8,14-15H,10-13H2,1H3
InChIKeyQEWZNSQWRBYLSN-UHFFFAOYSA-N
XLogP4.72
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile?
The IUPAC name of 2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile (CID 54224485) is 2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile.
What is the SMILES notation for 2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile?
The canonical SMILES for 2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile is CN1CCN(C2=Cc3ccccc3C(=CC#N)c3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of 2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile?
The InChIKey is QEWZNSQWRBYLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3/c1-28-10-12-29(13-11-28)22-14-16-4-2-3-5-18(16)20(8-9-27)19-7-6-17(15-21(19)22)23(24,25)26/h2-8,14-15H,10-13H2,1H3.
What are the key properties of 2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile?
2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile has a molecular weight of 395.43 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile is sourced from PubChem (CID 54224485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).