N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide

C24H23F3N4O — CID 41077882

IUPACN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)20-8-4-3-7-19(20)23(32)28-18-11-9-17(10-12-18)21-13-14-22(30-29-21)31-15-5-1-2-6-16-31/h3-4,7-14H,1-2,5-6,15-16H2,(H,28,32)
InChIKeyCCHRCEDBLNEFGT-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.80
Rot. Bonds4

About N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide

N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 41077882) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide
PubChem CID41077882
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC NameN-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)20-8-4-3-7-19(20)23(32)28-18-11-9-17(10-12-18)21-13-14-22(30-29-21)31-15-5-1-2-6-16-31/h3-4,7-14H,1-2,5-6,15-16H2,(H,28,32)
InChIKeyCCHRCEDBLNEFGT-UHFFFAOYSA-N
XLogP5.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 41089339
2-fluoro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593284
1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 43992565
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 41089324
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 8670425
2-benzoyl-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 121046314
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide
CID 43992160
1-phenyl-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992543
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide
CID 43992152
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992587
N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 53098734
1-(4-methylphenyl)-3-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]urea
CID 43992694

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide (CID 41077882) is N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide is O=C(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is CCHRCEDBLNEFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O/c25-24(26,27)20-8-4-3-7-19(20)23(32)28-18-11-9-17(10-12-18)21-13-14-22(30-29-21)31-15-5-1-2-6-16-31/h3-4,7-14H,1-2,5-6,15-16H2,(H,28,32).
What are the key properties of N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide?
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 440.47 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 41077882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).