7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C24H27F3N4O — CID 156526642

IUPAC7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nncc3ccc(OC4CCN(C)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O/c1-15-20(5-4-6-22(15)24(25,26)27)16(2)29-23-21-13-19(8-7-17(21)14-28-30-23)32-18-9-11-31(3)12-10-18/h4-8,13-14,16,18H,9-12H2,1-3H3,(H,29,30)/t16-/m1/s1
InChIKeyJHWIHEZHODFVMQ-MRXNPFEDSA-N
MW444.50 g/mol
LogP5.60
Rot. Bonds5

About 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 156526642) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID156526642
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nncc3ccc(OC4CCN(C)CC4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C24H27F3N4O/c1-15-20(5-4-6-22(15)24(25,26)27)16(2)29-23-21-13-19(8-7-17(21)14-28-30-23)32-18-9-11-31(3)12-10-18/h4-8,13-14,16,18H,9-12H2,1-3H3,(H,29,30)/t16-/m1/s1
InChIKeyJHWIHEZHODFVMQ-MRXNPFEDSA-N
XLogP5.60
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]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 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 156526642) is 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is Cc1c([C@@H](C)Nc2nncc3ccc(OC4CCN(C)CC4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is JHWIHEZHODFVMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27F3N4O/c1-15-20(5-4-6-22(15)24(25,26)27)16(2)29-23-21-13-19(8-7-17(21)14-28-30-23)32-18-9-11-31(3)12-10-18/h4-8,13-14,16,18H,9-12H2,1-3H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 444.50 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpiperidin-4-yl)oxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156526642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).