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

C27H26F3N5O — CID 164620715

IUPACN-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
SMILESCOc1ccc(Nc2nnc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c3ccccc23)cc1
InChIInChI=1S/C27H26F3N5O/c1-36-22-11-9-21(10-12-22)31-25-23-7-2-3-8-24(23)26(33-32-25)35-15-13-34(14-16-35)18-19-5-4-6-20(17-19)27(28,29)30/h2-12,17H,13-16,18H2,1H3,(H,31,32)
InChIKeyAOPFWZPJHDTNRB-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.72
Rot. Bonds6

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

N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine (PubChem CID 164620715) has the molecular formula C27H26F3N5O and a molecular weight of 493.53 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
PubChem CID164620715
Molecular FormulaC27H26F3N5O
Molecular Weight493.53 g/mol
Exact Mass493.21
IUPAC NameN-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine
SMILESCOc1ccc(Nc2nnc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c3ccccc23)cc1
InChIInChI=1S/C27H26F3N5O/c1-36-22-11-9-21(10-12-22)31-25-23-7-2-3-8-24(23)26(33-32-25)35-15-13-34(14-16-35)18-19-5-4-6-20(17-19)27(28,29)30/h2-12,17H,13-16,18H2,1H3,(H,31,32)
InChIKeyAOPFWZPJHDTNRB-UHFFFAOYSA-N
XLogP5.72
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The IUPAC name of N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine (CID 164620715) is N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The canonical SMILES for N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine is COc1ccc(Nc2nnc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c3ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
The InChIKey is AOPFWZPJHDTNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-36-22-11-9-21(10-12-22)31-25-23-7-2-3-8-24(23)26(33-32-25)35-15-13-34(14-16-35)18-19-5-4-6-20(17-19)27(28,29)30/h2-12,17H,13-16,18H2,1H3,(H,31,32).
What are the key properties of N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine?
N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine has a molecular weight of 493.53 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phthalazin-1-amine is sourced from PubChem (CID 164620715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).