4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

C21H18F3N3O2 — CID 16884493

IUPAC4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCn1nc(-c2ccccc2)ccc1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)16-8-4-9-17(14-16)25-19(28)10-5-13-27-20(29)12-11-18(26-27)15-6-2-1-3-7-15/h1-4,6-9,11-12,14H,5,10,13H2,(H,25,28)
InChIKeyKNMADJFKGJLBML-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.35
Rot. Bonds6

About 4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide

4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 16884493) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID16884493
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESO=C(CCCn1nc(-c2ccccc2)ccc1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)16-8-4-9-17(14-16)25-19(28)10-5-13-27-20(29)12-11-18(26-27)15-6-2-1-3-7-15/h1-4,6-9,11-12,14H,5,10,13H2,(H,25,28)
InChIKeyKNMADJFKGJLBML-UHFFFAOYSA-N
XLogP4.35
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide (CID 16884493) is 4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is O=C(CCCn1nc(-c2ccccc2)ccc1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is KNMADJFKGJLBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)16-8-4-9-17(14-16)25-19(28)10-5-13-27-20(29)12-11-18(26-27)15-6-2-1-3-7-15/h1-4,6-9,11-12,14H,5,10,13H2,(H,25,28).
What are the key properties of 4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide?
4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 401.39 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-3-phenylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 16884493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).