N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide

C24H21F6N3O3 — CID 16885591

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C24H21F6N3O3/c1-2-36-19-7-5-15(6-8-19)20-9-10-22(35)33(32-20)11-3-4-21(34)31-18-13-16(23(25,26)27)12-17(14-18)24(28,29)30/h5-10,12-14H,2-4,11H2,1H3,(H,31,34)
InChIKeyMFMGMVGZQQYSIO-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.77
Rot. Bonds8

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide (PubChem CID 16885591) has the molecular formula C24H21F6N3O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
PubChem CID16885591
Molecular FormulaC24H21F6N3O3
Molecular Weight513.44 g/mol
Exact Mass513.15
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
SMILESCCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C24H21F6N3O3/c1-2-36-19-7-5-15(6-8-19)20-9-10-22(35)33(32-20)11-3-4-21(34)31-18-13-16(23(25,26)27)12-17(14-18)24(28,29)30/h5-10,12-14H,2-4,11H2,1H3,(H,31,34)
InChIKeyMFMGMVGZQQYSIO-UHFFFAOYSA-N
XLogP5.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7662101
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluoro-3-nitrophenyl)butanamide
CID 16885594
4-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 16884961
N-[4-(diethylamino)-2-methylphenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885622
4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 16885105
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 16885563
N-[2-(dimethylamino)ethyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885496
4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-[(4-iodophenyl)methyl]butanamide
CID 16885602
N-[2-methoxy-5-(trifluoromethyl)phenyl]-4-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885783
4-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]butanamide
CID 16884696
2-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 7662136
N-(4-methoxyphenyl)-4-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 16884439

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide (CID 16885591) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide is CCOc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
The InChIKey is MFMGMVGZQQYSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O3/c1-2-36-19-7-5-15(6-8-19)20-9-10-22(35)33(32-20)11-3-4-21(34)31-18-13-16(23(25,26)27)12-17(14-18)24(28,29)30/h5-10,12-14H,2-4,11H2,1H3,(H,31,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide has a molecular weight of 513.44 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(4-ethoxyphenyl)-6-oxopyridazin-1-yl]butanamide is sourced from PubChem (CID 16885591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).