N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide

C27H30F3N5O3 — CID 90456763

IUPACN-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccc(CNC)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C27H30F3N5O3/c1-4-38-26-24(35-9-11-37-12-10-35)15-23(33-34-26)21-14-20(8-5-17(21)2)32-25(36)18-6-7-19(16-31-3)22(13-18)27(28,29)30/h5-8,13-15,31H,4,9-12,16H2,1-3H3,(H,32,36)
InChIKeyZAOMDELYPOSTSG-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.68
Rot. Bonds8

About N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide

N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide (PubChem CID 90456763) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide
PubChem CID90456763
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC NameN-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccc(CNC)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C27H30F3N5O3/c1-4-38-26-24(35-9-11-37-12-10-35)15-23(33-34-26)21-14-20(8-5-17(21)2)32-25(36)18-6-7-19(16-31-3)22(13-18)27(28,29)30/h5-8,13-15,31H,4,9-12,16H2,1-3H3,(H,32,36)
InChIKeyZAOMDELYPOSTSG-UHFFFAOYSA-N
XLogP4.68
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide (CID 90456763) is N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide is CCOc1nnc(-c2cc(NC(=O)c3ccc(CNC)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is ZAOMDELYPOSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-4-38-26-24(35-9-11-37-12-10-35)15-23(33-34-26)21-14-20(8-5-17(21)2)32-25(36)18-6-7-19(16-31-3)22(13-18)27(28,29)30/h5-8,13-15,31H,4,9-12,16H2,1-3H3,(H,32,36).
What are the key properties of N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide?
N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 529.56 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).