3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide

C24H22F3N5O4 — CID 142799136

IUPAC3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide
SMILESNC(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1-c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C24H22F3N5O4/c25-24(26,27)36-19-9-6-16(23(28)34)21(22(19)29-20(33)14-32-10-12-35-13-11-32)18-8-7-17(30-31-18)15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,28,34)(H,29,33)
InChIKeyAHAFJLHYXCRFCP-UHFFFAOYSA-N
MW501.47 g/mol
LogP3.08
Rot. Bonds7

About 3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide

3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 142799136) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is 3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide
PubChem CID142799136
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC Name3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide
SMILESNC(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1-c1ccc(-c2ccccc2)nn1
InChIInChI=1S/C24H22F3N5O4/c25-24(26,27)36-19-9-6-16(23(28)34)21(22(19)29-20(33)14-32-10-12-35-13-11-32)18-8-7-17(30-31-18)15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,28,34)(H,29,33)
InChIKeyAHAFJLHYXCRFCP-UHFFFAOYSA-N
XLogP3.08
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide (CID 142799136) is 3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide is NC(=O)c1ccc(OC(F)(F)F)c(NC(=O)CN2CCOCC2)c1-c1ccc(-c2ccccc2)nn1.
What is the InChIKey of 3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is AHAFJLHYXCRFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c25-24(26,27)36-19-9-6-16(23(28)34)21(22(19)29-20(33)14-32-10-12-35-13-11-32)18-8-7-17(30-31-18)15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,28,34)(H,29,33).
What are the key properties of 3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide?
3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 501.47 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-morpholin-4-ylacetyl)amino]-2-(6-phenylpyridazin-3-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 142799136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).