N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine

C22H24F3N5O — CID 156526992

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C22H24F3N5O/c1-13(15-9-16(22(23,24)25)11-17(26)10-15)27-21-20-12-18(30-5-7-31-8-6-30)3-4-19(20)14(2)28-29-21/h3-4,9-13H,5-8,26H2,1-2H3,(H,27,29)/t13-/m1/s1
InChIKeyIQWVLVUQLYXLBM-CYBMUJFWSA-N
MW431.46 g/mol
LogP4.55
Rot. Bonds4

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine (PubChem CID 156526992) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
PubChem CID156526992
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine
SMILESCc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C22H24F3N5O/c1-13(15-9-16(22(23,24)25)11-17(26)10-15)27-21-20-12-18(30-5-7-31-8-6-30)3-4-19(20)14(2)28-29-21/h3-4,9-13H,5-8,26H2,1-2H3,(H,27,29)/t13-/m1/s1
InChIKeyIQWVLVUQLYXLBM-CYBMUJFWSA-N
XLogP4.55
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-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-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine (CID 156526992) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine is Cc1nnc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ccc12.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
The InChIKey is IQWVLVUQLYXLBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-13(15-9-16(22(23,24)25)11-17(26)10-15)27-21-20-12-18(30-5-7-31-8-6-30)3-4-19(20)14(2)28-29-21/h3-4,9-13H,5-8,26H2,1-2H3,(H,27,29)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine has a molecular weight of 431.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylphthalazin-1-amine is sourced from PubChem (CID 156526992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).