N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide

C21H15F6N3O2 — CID 30677618

IUPACN-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCOc1ccc(-c2cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nn1
InChIInChI=1S/C21H15F6N3O2/c1-2-32-18-7-6-17(29-30-18)12-4-3-5-16(10-12)28-19(31)13-8-14(20(22,23)24)11-15(9-13)21(25,26)27/h3-11H,2H2,1H3,(H,28,31)
InChIKeyTUBKIRNTMDLKKH-UHFFFAOYSA-N
MW455.36 g/mol
LogP5.83
Rot. Bonds5

About N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide

N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 30677618) has the molecular formula C21H15F6N3O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID30677618
Molecular FormulaC21H15F6N3O2
Molecular Weight455.36 g/mol
Exact Mass455.11
IUPAC NameN-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCOc1ccc(-c2cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nn1
InChIInChI=1S/C21H15F6N3O2/c1-2-32-18-7-6-17(29-30-18)12-4-3-5-16(10-12)28-19(31)13-8-14(20(22,23)24)11-15(9-13)21(25,26)27/h3-11H,2H2,1H3,(H,28,31)
InChIKeyTUBKIRNTMDLKKH-UHFFFAOYSA-N
XLogP5.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methoxybenzamide
CID 7422519
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-2,6-difluorobenzamide
CID 7593632
2-ethoxy-N-[3-(6-ethoxypyridazin-3-yl)phenyl]benzamide
CID 7593638
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-4-methyl-3-nitrobenzamide
CID 7593622
N-[3-(6-morpholin-4-ylpyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 41077695
(2S)-N-[3-(6-ethoxypyridazin-3-yl)phenyl]-2-phenylbutanamide
CID 8670486
4-fluoro-N-[3-(6-methoxypyridazin-3-yl)phenyl]benzamide
CID 7422514
4-butoxy-N-[3-(6-methoxypyridazin-3-yl)phenyl]benzamide
CID 41089364
3,4-difluoro-N-[3-(6-methoxypyridazin-3-yl)phenyl]benzamide
CID 7593494
N-[4-(6-ethoxypyridazin-3-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 7593667
N-[4-(6-ethoxypyridazin-3-yl)phenyl]-4-methylbenzamide
CID 7593660
3,4-diethoxy-N-[4-(6-ethoxypyridazin-3-yl)phenyl]benzamide
CID 7596485

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 30677618) is N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide is CCOc1ccc(-c2cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)nn1.
What is the InChIKey of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is TUBKIRNTMDLKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O2/c1-2-32-18-7-6-17(29-30-18)12-4-3-5-16(10-12)28-19(31)13-8-14(20(22,23)24)11-15(9-13)21(25,26)27/h3-11H,2H2,1H3,(H,28,31).
What are the key properties of N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide?
N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 455.36 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-ethoxypyridazin-3-yl)phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 30677618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).