1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine

C25H22F3N5 — CID 20875744

IUPAC1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine
SMILESFC(F)(F)c1cccc(N2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)c1
InChIInChI=1S/C25H22F3N5/c26-25(27,28)19-4-3-5-20(17-19)32-12-14-33(15-13-32)24-22-7-2-1-6-21(22)23(30-31-24)16-18-8-10-29-11-9-18/h1-11,17H,12-16H2
InChIKeyPBGGTBCALLLFEL-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.96
Rot. Bonds4

About 1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine

1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine (PubChem CID 20875744) has the molecular formula C25H22F3N5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine
PubChem CID20875744
Molecular FormulaC25H22F3N5
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine
SMILESFC(F)(F)c1cccc(N2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)c1
InChIInChI=1S/C25H22F3N5/c26-25(27,28)19-4-3-5-20(17-19)32-12-14-33(15-13-32)24-22-7-2-1-6-21(22)23(30-31-24)16-18-8-10-29-11-9-18/h1-11,17H,12-16H2
InChIKeyPBGGTBCALLLFEL-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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Related Compounds

1-(4-methylpiperazin-1-yl)-4-(pyridin-4-ylmethyl)phthalazine
CID 20875729
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(pyridin-3-ylmethyl)phthalazine
CID 20875710
N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 135268190
4-[4-(4-tert-butylphenyl)piperazin-1-yl]-6-methyl-1-(pyridin-4-ylmethyl)phthalazine
CID 25066927
4-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]benzoic acid
CID 25066931
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
furan-2-yl-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]methanone
CID 20875746
1-benzyl-4-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]phthalazine
CID 25065067
N-(5-fluoro-2-methylphenyl)-2-[4-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]piperazin-1-yl]acetamide
CID 46855899
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 163351981

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine?
The IUPAC name of 1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine (CID 20875744) is 1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine?
The canonical SMILES for 1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine is FC(F)(F)c1cccc(N2CCN(c3nnc(Cc4ccncc4)c4ccccc34)CC2)c1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine?
The InChIKey is PBGGTBCALLLFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5/c26-25(27,28)19-4-3-5-20(17-19)32-12-14-33(15-13-32)24-22-7-2-1-6-21(22)23(30-31-24)16-18-8-10-29-11-9-18/h1-11,17H,12-16H2.
What are the key properties of 1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine?
1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]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-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine is sourced from PubChem (CID 20875744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).