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

C25H26F2N4O3 — CID 90464890

IUPAC3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C25H26F2N4O3/c1-3-34-25-22(31-9-11-33-12-10-31)15-21(29-30-25)20-14-19(8-7-16(20)2)28-24(32)18-6-4-5-17(13-18)23(26)27/h4-8,13-15,23H,3,9-12H2,1-2H3,(H,28,32)
InChIKeyYZPTWQLHPJJVQJ-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.88
Rot. Bonds7

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

3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide (PubChem CID 90464890) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide
PubChem CID90464890
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C25H26F2N4O3/c1-3-34-25-22(31-9-11-33-12-10-31)15-21(29-30-25)20-14-19(8-7-16(20)2)28-24(32)18-6-4-5-17(13-18)23(26)27/h4-8,13-15,23H,3,9-12H2,1-2H3,(H,28,32)
InChIKeyYZPTWQLHPJJVQJ-UHFFFAOYSA-N
XLogP4.88
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide (CID 90464890) is 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide is CCOc1nnc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide?
The InChIKey is YZPTWQLHPJJVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-3-34-25-22(31-9-11-33-12-10-31)15-21(29-30-25)20-14-19(8-7-16(20)2)28-24(32)18-6-4-5-17(13-18)23(26)27/h4-8,13-15,23H,3,9-12H2,1-2H3,(H,28,32).
What are the key properties of 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide?
3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide has a molecular weight of 468.50 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]benzamide is sourced from PubChem (CID 90464890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).