1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine

C25H22F3N5 — CID 25066520

IUPAC1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine
SMILESFC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H22F3N5/c26-25(27,28)19-10-11-23(29-17-19)32-12-14-33(15-13-32)24-21-9-5-4-8-20(21)22(30-31-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2
InChIKeyNTZIYOUDVSCPRE-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.96
Rot. Bonds4

About 1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine

1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine (PubChem CID 25066520) has the molecular formula C25H22F3N5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine
PubChem CID25066520
Molecular FormulaC25H22F3N5
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine
SMILESFC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H22F3N5/c26-25(27,28)19-10-11-23(29-17-19)32-12-14-33(15-13-32)24-21-9-5-4-8-20(21)22(30-31-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2
InChIKeyNTZIYOUDVSCPRE-UHFFFAOYSA-N
XLogP4.96
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine?
The IUPAC name of 1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine (CID 25066520) is 1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine.
What is the SMILES notation for 1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine?
The canonical SMILES for 1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine is FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1.
What is the InChIKey of 1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine?
The InChIKey is NTZIYOUDVSCPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5/c26-25(27,28)19-10-11-23(29-17-19)32-12-14-33(15-13-32)24-21-9-5-4-8-20(21)22(30-31-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2.
What are the key properties of 1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine?
1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine has a molecular weight of 449.48 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine is sourced from PubChem (CID 25066520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).