4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine

C22H22F3N5 — CID 59191490

IUPAC4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
SMILESCc1c(-c2ccccc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIInChI=1S/C22H22F3N5/c1-15-16(2)21(28-27-20(15)17-6-4-3-5-7-17)30-12-10-29(11-13-30)19-9-8-18(14-26-19)22(23,24)25/h3-9,14H,10-13H2,1-2H3
InChIKeyDJIDIHUSPOBXQY-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.50
Rot. Bonds3

About 4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine

4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine (PubChem CID 59191490) has the molecular formula C22H22F3N5 and a molecular weight of 413.45 g/mol. Its IUPAC name is 4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine.

Molecular Properties

Compound Name4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
PubChem CID59191490
Molecular FormulaC22H22F3N5
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
SMILESCc1c(-c2ccccc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIInChI=1S/C22H22F3N5/c1-15-16(2)21(28-27-20(15)17-6-4-3-5-7-17)30-12-10-29(11-13-30)19-9-8-18(14-26-19)22(23,24)25/h3-9,14H,10-13H2,1-2H3
InChIKeyDJIDIHUSPOBXQY-UHFFFAOYSA-N
XLogP4.50
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The IUPAC name of 4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine (CID 59191490) is 4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine.
What is the SMILES notation for 4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The canonical SMILES for 4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine is Cc1c(-c2ccccc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C.
What is the InChIKey of 4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The InChIKey is DJIDIHUSPOBXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5/c1-15-16(2)21(28-27-20(15)17-6-4-3-5-7-17)30-12-10-29(11-13-30)19-9-8-18(14-26-19)22(23,24)25/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine has a molecular weight of 413.45 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine is sourced from PubChem (CID 59191490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).