4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine

C22H22F3N5O3 — CID 175809237

IUPAC4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
SMILESCc1c(C(C)c2nnc(N)c3cc(N4CCOCC4)ccc23)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O3/c1-12-17(10-15(30(31)32)11-19(12)22(23,24)25)13(2)20-16-4-3-14(29-5-7-33-8-6-29)9-18(16)21(26)28-27-20/h3-4,9-11,13H,5-8H2,1-2H3,(H2,26,28)
InChIKeyUXBQWXPJIGASMV-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.44
Rot. Bonds4

About 4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine

4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (PubChem CID 175809237) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.

Molecular Properties

Compound Name4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
PubChem CID175809237
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
SMILESCc1c(C(C)c2nnc(N)c3cc(N4CCOCC4)ccc23)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O3/c1-12-17(10-15(30(31)32)11-19(12)22(23,24)25)13(2)20-16-4-3-14(29-5-7-33-8-6-29)9-18(16)21(26)28-27-20/h3-4,9-11,13H,5-8H2,1-2H3,(H2,26,28)
InChIKeyUXBQWXPJIGASMV-UHFFFAOYSA-N
XLogP4.44
TPSA107.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The IUPAC name of 4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine (CID 175809237) is 4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine.
What is the SMILES notation for 4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The canonical SMILES for 4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine is Cc1c(C(C)c2nnc(N)c3cc(N4CCOCC4)ccc23)cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
The InChIKey is UXBQWXPJIGASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-12-17(10-15(30(31)32)11-19(12)22(23,24)25)13(2)20-16-4-3-14(29-5-7-33-8-6-29)9-18(16)21(26)28-27-20/h3-4,9-11,13H,5-8H2,1-2H3,(H2,26,28).
What are the key properties of 4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine?
4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine has a molecular weight of 461.44 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine is sourced from PubChem (CID 175809237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).