2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide

C21H18F4N4O2 — CID 155452862

IUPAC2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C)c(NC(=O)c2ccc(C(F)(F)F)cc2Nc2ccc(F)cc2C)nn1
InChIInChI=1S/C21H18F4N4O2/c1-11-8-14(22)5-7-16(11)26-17-10-13(21(23,24)25)4-6-15(17)20(30)27-19-12(2)9-18(31-3)28-29-19/h4-10,26H,1-3H3,(H,27,29,30)
InChIKeyPYTYXWLFCNOCDT-UHFFFAOYSA-N
MW434.39 g/mol
LogP5.26
Rot. Bonds5

About 2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide

2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 155452862) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID155452862
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCOc1cc(C)c(NC(=O)c2ccc(C(F)(F)F)cc2Nc2ccc(F)cc2C)nn1
InChIInChI=1S/C21H18F4N4O2/c1-11-8-14(22)5-7-16(11)26-17-10-13(21(23,24)25)4-6-15(17)20(30)27-19-12(2)9-18(31-3)28-29-19/h4-10,26H,1-3H3,(H,27,29,30)
InChIKeyPYTYXWLFCNOCDT-UHFFFAOYSA-N
XLogP5.26
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluoro-2-methylanilino)-N-(3-methoxy-1-methylpyrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 155452612
N-(2-chloro-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-5-(trifluoromethyl)benzamide
CID 155452663
N-(3-bromophenyl)-2-(4-fluoro-2-methylanilino)-4-(trifluoromethyl)benzamide
CID 155452624
2-(4-fluoro-2-methylanilino)-N-(5-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
CID 155452342
N-(2-ethyl-6-methoxy-3-pyridinyl)-2-(4-fluoro-2-methylanilino)-4-(trifluoromethoxy)benzamide
CID 155452627
2-(4-fluoro-2-propan-2-ylanilino)-N-(6-methoxy-2-methyl-3-pyridinyl)-5-(trifluoromethyl)benzamide
CID 155452593
methyl 2-(4-methoxy-2-methylanilino)-5-(trifluoromethyl)benzoate
CID 155452822
2-(4-bromo-2-methylanilino)-4-(trifluoromethyl)benzoic acid
CID 155452295
4-fluoro-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66480354
ethyl 2-(4-fluoro-2-propan-2-ylanilino)-4-(trifluoromethyl)benzoate
CID 155452790
4-fluoro-2-(4-iodo-2-methylanilino)-N-(2H-tetrazol-5-yl)benzamide
CID 10216768
N-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 18288195

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide (CID 155452862) is 2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide is COc1cc(C)c(NC(=O)c2ccc(C(F)(F)F)cc2Nc2ccc(F)cc2C)nn1.
What is the InChIKey of 2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is PYTYXWLFCNOCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-11-8-14(22)5-7-16(11)26-17-10-13(21(23,24)25)4-6-15(17)20(30)27-19-12(2)9-18(31-3)28-29-19/h4-10,26H,1-3H3,(H,27,29,30).
What are the key properties of 2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide?
2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 434.39 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylanilino)-N-(6-methoxy-4-methylpyridazin-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 155452862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).