N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine

C23H26F3N5O — CID 164618370

IUPACN-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
SMILESCOCCNc1nnc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc12
InChIInChI=1S/C23H26F3N5O/c1-32-14-9-27-21-19-7-2-3-8-20(19)22(29-28-21)31-12-10-30(11-13-31)16-17-5-4-6-18(15-17)23(24,25)26/h2-8,15H,9-14,16H2,1H3,(H,27,28)
InChIKeyYPSDITOPIJLBPP-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.03
Rot. Bonds7

About N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine

N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine (PubChem CID 164618370) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
PubChem CID164618370
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC NameN-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
SMILESCOCCNc1nnc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc12
InChIInChI=1S/C23H26F3N5O/c1-32-14-9-27-21-19-7-2-3-8-20(19)22(29-28-21)31-12-10-30(11-13-31)16-17-5-4-6-18(15-17)23(24,25)26/h2-8,15H,9-14,16H2,1H3,(H,27,28)
InChIKeyYPSDITOPIJLBPP-UHFFFAOYSA-N
XLogP4.03
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The IUPAC name of N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine (CID 164618370) is N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine is COCCNc1nnc(N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc12.
What is the InChIKey of N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The InChIKey is YPSDITOPIJLBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-32-14-9-27-21-19-7-2-3-8-20(19)22(29-28-21)31-12-10-30(11-13-31)16-17-5-4-6-18(15-17)23(24,25)26/h2-8,15H,9-14,16H2,1H3,(H,27,28).
What are the key properties of N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine has a molecular weight of 445.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine is sourced from PubChem (CID 164618370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).