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

C23H23F4N5 — CID 59191543

IUPAC3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
SMILESCc1c(Cc2ccc(F)cc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIInChI=1S/C23H23F4N5/c1-15-16(2)22(30-29-20(15)13-17-3-6-19(24)7-4-17)32-11-9-31(10-12-32)21-8-5-18(14-28-21)23(25,26)27/h3-8,14H,9-13H2,1-2H3
InChIKeyQTPBWEZKZBJJQL-UHFFFAOYSA-N
MW445.46 g/mol
LogP4.56
Rot. Bonds4

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

3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine (PubChem CID 59191543) has the molecular formula C23H23F4N5 and a molecular weight of 445.46 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
PubChem CID59191543
Molecular FormulaC23H23F4N5
Molecular Weight445.46 g/mol
Exact Mass445.19
IUPAC Name3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine
SMILESCc1c(Cc2ccc(F)cc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C
InChIInChI=1S/C23H23F4N5/c1-15-16(2)22(30-29-20(15)13-17-3-6-19(24)7-4-17)32-11-9-31(10-12-32)21-8-5-18(14-28-21)23(25,26)27/h3-8,14H,9-13H2,1-2H3
InChIKeyQTPBWEZKZBJJQL-UHFFFAOYSA-N
XLogP4.56
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine (CID 59191543) is 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine is Cc1c(Cc2ccc(F)cc2)nnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1C.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
The InChIKey is QTPBWEZKZBJJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5/c1-15-16(2)22(30-29-20(15)13-17-3-6-19(24)7-4-17)32-11-9-31(10-12-32)21-8-5-18(14-28-21)23(25,26)27/h3-8,14H,9-13H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine?
3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine has a molecular weight of 445.46 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-4,5-dimethyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridazine is sourced from PubChem (CID 59191543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).