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

C22H21F4N5 — CID 59191472

IUPAC3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
SMILESCc1c(-c2ccc(F)cc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIInChI=1S/C22H21F4N5/c1-14-15(2)21(29-28-20(14)16-3-6-18(23)7-4-16)31-11-9-30(10-12-31)19-8-5-17(13-27-19)22(24,25)26/h3-8,13H,9-12H2,1-2H3
InChIKeyQSMJLOCNGPQFRI-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.64
Rot. Bonds3

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

3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine (PubChem CID 59191472) has the molecular formula C22H21F4N5 and a molecular weight of 431.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
PubChem CID59191472
Molecular FormulaC22H21F4N5
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
SMILESCc1c(-c2ccc(F)cc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIInChI=1S/C22H21F4N5/c1-14-15(2)21(29-28-20(14)16-3-6-18(23)7-4-16)31-11-9-30(10-12-31)19-8-5-17(13-27-19)22(24,25)26/h3-8,13H,9-12H2,1-2H3
InChIKeyQSMJLOCNGPQFRI-UHFFFAOYSA-N
XLogP4.64
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The IUPAC name of 3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine (CID 59191472) is 3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine.
What is the SMILES notation for 3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The canonical SMILES for 3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine is Cc1c(-c2ccc(F)cc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C.
What is the InChIKey of 3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The InChIKey is QSMJLOCNGPQFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5/c1-14-15(2)21(29-28-20(14)16-3-6-18(23)7-4-16)31-11-9-30(10-12-31)19-8-5-17(13-27-19)22(24,25)26/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine has a molecular weight of 431.44 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine is sourced from PubChem (CID 59191472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).