N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

C23H20F3N5 — CID 135268190

IUPACN'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESFC(F)(F)c1cccc(NCCNc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIInChI=1S/C23H20F3N5/c24-23(25,26)17-4-3-5-18(15-17)28-12-13-29-22-20-7-2-1-6-19(20)21(30-31-22)14-16-8-10-27-11-9-16/h1-11,15,28H,12-14H2,(H,29,31)
InChIKeyXQZIRLKIPBRNIV-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.16
Rot. Bonds7

About N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine

N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 135268190) has the molecular formula C23H20F3N5 and a molecular weight of 423.44 g/mol. Its IUPAC name is N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID135268190
Molecular FormulaC23H20F3N5
Molecular Weight423.44 g/mol
Exact Mass423.17
IUPAC NameN'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESFC(F)(F)c1cccc(NCCNc2nnc(Cc3ccncc3)c3ccccc23)c1
InChIInChI=1S/C23H20F3N5/c24-23(25,26)17-4-3-5-18(15-17)28-12-13-29-22-20-7-2-1-6-19(20)21(30-31-22)14-16-8-10-27-11-9-16/h1-11,15,28H,12-14H2,(H,29,31)
InChIKeyXQZIRLKIPBRNIV-UHFFFAOYSA-N
XLogP5.16
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(pyridin-4-ylmethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phthalazine
CID 20875744
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methane
CID 159919598
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300
1-benzyl-4-[3-(trifluoromethyl)phenoxy]phthalazine
CID 6404481
N-[4-[[4-(pyridin-4-ylmethyl)phthalazin-1-yl]amino]phenyl]acetamide
CID 22741957
1-(4-benzylphthalazin-1-yl)-2-phenylhydrazine
CID 6412969
N-(4-fluorophenyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 54806053
N-(4-benzylphthalazin-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 6411531
N'-[3-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 94261042
N-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;methanesulfonic acid
CID 71584923
4-hydroxy-N-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]benzamide
CID 174484534

Frequently Asked Questions

What is the IUPAC name of N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 135268190) is N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is FC(F)(F)c1cccc(NCCNc2nnc(Cc3ccncc3)c3ccccc23)c1.
What is the InChIKey of N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is XQZIRLKIPBRNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5/c24-23(25,26)17-4-3-5-18(15-17)28-12-13-29-22-20-7-2-1-6-19(20)21(30-31-22)14-16-8-10-27-11-9-16/h1-11,15,28H,12-14H2,(H,29,31).
What are the key properties of N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 423.44 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(pyridin-4-ylmethyl)phthalazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 135268190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).