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

C24H23F3N4O — CID 41077791

IUPACN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)19-10-8-17(9-11-19)23(32)28-20-7-5-6-18(16-20)21-12-13-22(30-29-21)31-14-3-1-2-4-15-31/h5-13,16H,1-4,14-15H2,(H,28,32)
InChIKeyZZCLOULCIHOBMF-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.80
Rot. Bonds4

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

N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 41077791) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID41077791
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC NameN-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N4O/c25-24(26,27)19-10-8-17(9-11-19)23(32)28-20-7-5-6-18(16-20)21-12-13-22(30-29-21)31-14-3-1-2-4-15-31/h5-13,16H,1-4,14-15H2,(H,28,32)
InChIKeyZZCLOULCIHOBMF-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

4-fluoro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593222
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-iodobenzamide
CID 43991324
N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 41089324
N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 41077695
2,2,2-trifluoro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 7422488
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-bromobenzamide
CID 25301822
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]thiophene-2-carboxamide
CID 7593249
1-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-3-phenylurea
CID 43991408
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzamide
CID 43992160
N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]benzamide
CID 7422444
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-tert-butylbenzamide
CID 43992152
4-chloro-N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]benzamide
CID 7422461

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 41077791) is N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZZCLOULCIHOBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O/c25-24(26,27)19-10-8-17(9-11-19)23(32)28-20-7-5-6-18(16-20)21-12-13-22(30-29-21)31-14-3-1-2-4-15-31/h5-13,16H,1-4,14-15H2,(H,28,32).
What are the key properties of N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide?
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(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-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 41077791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).