4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C28H32F3N5O3 — CID 90456280

IUPAC4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccc(CN(C)C)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C28H32F3N5O3/c1-5-39-27-25(36-10-12-38-13-11-36)16-24(33-34-27)22-15-21(9-6-18(22)2)32-26(37)19-7-8-20(17-35(3)4)23(14-19)28(29,30)31/h6-9,14-16H,5,10-13,17H2,1-4H3,(H,32,37)
InChIKeyRUCARBKYQNJULD-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.02
Rot. Bonds8

About 4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456280) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID90456280
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC Name4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccc(CN(C)C)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C28H32F3N5O3/c1-5-39-27-25(36-10-12-38-13-11-36)16-24(33-34-27)22-15-21(9-6-18(22)2)32-26(37)19-7-8-20(17-35(3)4)23(14-19)28(29,30)31/h6-9,14-16H,5,10-13,17H2,1-4H3,(H,32,37)
InChIKeyRUCARBKYQNJULD-UHFFFAOYSA-N
XLogP5.02
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-N-[3-(2-hydroxypropan-2-yl)phenyl]-4-methylbenzamide
CID 90460895
2-(difluoromethyl)-N-[3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
CID 90460976
N-[3-[6-ethoxy-5-(oxan-4-yl)pyridazin-3-yl]-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 134609660
3-(6-ethoxy-5-morpholin-4-yl-3-pyridinyl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 118889428
4-[(dimethylamino)methyl]-N-(4-methyl-3-phthalazin-6-ylphenyl)-3-(trifluoromethyl)benzamide
CID 11719630
N-[5-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methyl-3-pyridinyl]-2-methylsulfonylpyridine-4-carboxamide
CID 90456640
N-[4-methyl-3-[5-morpholin-4-yl-6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90461223
1-ethyl-N-[4-methyl-3-(2-morpholin-4-yl-4-pyridinyl)phenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
CID 90409532
2-fluoro-N-[3-[6-(2-hydroxyethoxy)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 130425724
4-(1,2-dihydroxyethyl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456400
N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-3-[4-(3-ethyl-5-morpholin-4-ylphenyl)triazol-1-yl]-4-methylbenzamide
CID 162600446
4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 90410070

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 90456280) is 4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCOc1nnc(-c2cc(NC(=O)c3ccc(CN(C)C)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RUCARBKYQNJULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-5-39-27-25(36-10-12-38-13-11-36)16-24(33-34-27)22-15-21(9-6-18(22)2)32-26(37)19-7-8-20(17-35(3)4)23(14-19)28(29,30)31/h6-9,14-16H,5,10-13,17H2,1-4H3,(H,32,37).
What are the key properties of 4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 543.59 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).