2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

C46H45F9N6O4 — CID 142338860

IUPAC2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC.CC(C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c2ccc(C3CC3)cc2)ccc1=O.CC(C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c2ccccc2C(F)(F)F)ccc1=O.[H][H].[H][H]
InChIInChI=1S/C23H20F3N3O2.C21H15F6N3O2.C2H6.2H2/c1-14(22(31)27-19-10-8-18(9-11-19)23(24,25)26)29-21(30)13-12-20(28-29)17-6-4-16(5-7-17)15-2-3-15;1-12(19(32)28-14-8-6-13(7-9-14)20(22,23)24)30-18(31)11-10-17(29-30)15-4-2-3-5-16(15)21(25,26)27;1-2;;/h4-15H,2-3H2,1H3,(H,27,31);2-12H,1H3,(H,28,32);1-2H3;2*1H
InChIKeyBJLDWZFMDFENKQ-UHFFFAOYSA-N
MW916.89 g/mol
LogP11.67
Rot. Bonds9

About 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 142338860) has the molecular formula C46H45F9N6O4 and a molecular weight of 916.89 g/mol. Its IUPAC name is 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID142338860
Molecular FormulaC46H45F9N6O4
Molecular Weight916.89 g/mol
Exact Mass916.34
IUPAC Name2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC.CC(C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c2ccc(C3CC3)cc2)ccc1=O.CC(C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c2ccccc2C(F)(F)F)ccc1=O.[H][H].[H][H]
InChIInChI=1S/C23H20F3N3O2.C21H15F6N3O2.C2H6.2H2/c1-14(22(31)27-19-10-8-18(9-11-19)23(24,25)26)29-21(30)13-12-20(28-29)17-6-4-16(5-7-17)15-2-3-15;1-12(19(32)28-14-8-6-13(7-9-14)20(22,23)24)30-18(31)11-10-17(29-30)15-4-2-3-5-16(15)21(25,26)27;1-2;;/h4-15H,2-3H2,1H3,(H,27,31);2-12H,1H3,(H,28,32);1-2H3;2*1H
InChIKeyBJLDWZFMDFENKQ-UHFFFAOYSA-N
XLogP11.67
TPSA127.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.89
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

N-[4-(1,1-difluoroethyl)phenyl]-2-[6-oxo-3-[4-(trifluoromethyl)phenyl]pyridazin-1-yl]propanamide
CID 159216015
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]propanamide
CID 121075835
2-[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 134475470
2-[3-(2-chloro-1,3-thiazol-4-yl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 134481227
N-(9H-fluoren-2-yl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101290
N-(4-bromophenyl)-2-(3-cyclopropyl-6-oxopyridazin-1-yl)propanamide
CID 122278854
N-[4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-(3-cyclopropyl-6-oxopyridazin-1-yl)propanamide
CID 122279108
(2S)-N-(2-methylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]propanamide
CID 92735308
N-(2-fluorophenyl)-2-(6-oxo-3-pyridin-4-ylpyridazin-1-yl)propanamide
CID 121101246
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4912205
2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 121100942
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]butanamide
CID 122378062

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 142338860) is 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is CC.CC(C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c2ccc(C3CC3)cc2)ccc1=O.CC(C(=O)Nc1ccc(C(F)(F)F)cc1)n1nc(-c2ccccc2C(F)(F)F)ccc1=O.[H][H].[H][H].
What is the InChIKey of 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BJLDWZFMDFENKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O2.C21H15F6N3O2.C2H6.2H2/c1-14(22(31)27-19-10-8-18(9-11-19)23(24,25)26)29-21(30)13-12-20(28-29)17-6-4-16(5-7-17)15-2-3-15;1-12(19(32)28-14-8-6-13(7-9-14)20(22,23)24)30-18(31)11-10-17(29-30)15-4-2-3-5-16(15)21(25,26)27;1-2;;/h4-15H,2-3H2,1H3,(H,27,31);2-12H,1H3,(H,28,32);1-2H3;2*1H.
What are the key properties of 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 916.89 g/mol, XLogP of 11.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-cyclopropylphenyl)-6-oxopyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide;ethane;molecular hydrogen;2-[6-oxo-3-[2-(trifluoromethyl)phenyl]pyridazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 142338860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).