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

C28H32F3N5O3 — CID 90456422

IUPACN-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide
SMILESCCNCc1ccc(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)c(OCC)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O3/c1-4-32-17-20-8-7-19(14-23(20)28(29,30)31)26(37)33-21-9-6-18(3)22(15-21)24-16-25(27(35-34-24)39-5-2)36-10-12-38-13-11-36/h6-9,14-16,32H,4-5,10-13,17H2,1-3H3,(H,33,37)
InChIKeyUGARRQIEMICCRK-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.07
Rot. Bonds9

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

N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide (PubChem CID 90456422) has the molecular formula C28H32F3N5O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide
PubChem CID90456422
Molecular FormulaC28H32F3N5O3
Molecular Weight543.59 g/mol
Exact Mass543.25
IUPAC NameN-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide
SMILESCCNCc1ccc(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)c(OCC)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O3/c1-4-32-17-20-8-7-19(14-23(20)28(29,30)31)26(37)33-21-9-6-18(3)22(15-21)24-16-25(27(35-34-24)39-5-2)36-10-12-38-13-11-36/h6-9,14-16,32H,4-5,10-13,17H2,1-3H3,(H,33,37)
InChIKeyUGARRQIEMICCRK-UHFFFAOYSA-N
XLogP5.07
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(4-Methoxy-phthalazin-1-yl)-2-morpholin-4-yl-phenyl]-benzamide
CID 3154339
N-[2-(1,1-difluoroethyl)pyridin-4-yl]-3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylbenzamide
CID 90456082
N-[5-[6-ethoxy-5-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456250
N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 90456412
3-(difluoromethyl)-N-[5-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-6-methylpyridin-3-yl]benzamide
CID 90456616
N-[4-methyl-3-(5-morpholin-4-yl-6-propan-2-yloxypyridazin-3-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 90456617
2-(1,1-difluoroethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90456673
N-[3-(6-methoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90456723
US10245267, Example 577
CID 90456727
N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(methylaminomethyl)-3-(trifluoromethyl)benzamide
CID 90456763
2-(difluoromethyl)-N-[3-[6-(2-methoxyethoxy)-5-morpholin-4-ylpyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90456770
N-[5-[6-(2,2-difluoroethoxy)-5-morpholin-4-ylpyridazin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456779

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide (CID 90456422) is N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide is CCNCc1ccc(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)c(OCC)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide?
The InChIKey is UGARRQIEMICCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3/c1-4-32-17-20-8-7-19(14-23(20)28(29,30)31)26(37)33-21-9-6-18(3)22(15-21)24-16-25(27(35-34-24)39-5-2)36-10-12-38-13-11-36/h6-9,14-16,32H,4-5,10-13,17H2,1-3H3,(H,33,37).
What are the key properties of N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide?
N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide has a molecular weight of 543.59 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-4-(ethylaminomethyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).