5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide

C20H13Cl2F4N3O — CID 154982236

IUPAC5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Cc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnnc(Cl)c1
InChIInChI=1S/C20H13Cl2F4N3O/c1-10-4-13(23)3-2-11(10)5-12-6-16(20(24,25)26)17(21)8-15(12)19(30)28-14-7-18(22)29-27-9-14/h2-4,6-9H,5H2,1H3,(H,28,29,30)
InChIKeyJPCCTMRTJDVHES-UHFFFAOYSA-N
MW458.24 g/mol
LogP6.09
Rot. Bonds4

About 5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide

5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide (PubChem CID 154982236) has the molecular formula C20H13Cl2F4N3O and a molecular weight of 458.24 g/mol. Its IUPAC name is 5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide
PubChem CID154982236
Molecular FormulaC20H13Cl2F4N3O
Molecular Weight458.24 g/mol
Exact Mass457.04
IUPAC Name5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1Cc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnnc(Cl)c1
InChIInChI=1S/C20H13Cl2F4N3O/c1-10-4-13(23)3-2-11(10)5-12-6-16(20(24,25)26)17(21)8-15(12)19(30)28-14-7-18(22)29-27-9-14/h2-4,6-9H,5H2,1H3,(H,28,29,30)
InChIKeyJPCCTMRTJDVHES-UHFFFAOYSA-N
XLogP6.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.24
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide (CID 154982236) is 5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide is Cc1cc(F)ccc1Cc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cnnc(Cl)c1.
What is the InChIKey of 5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is JPCCTMRTJDVHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F4N3O/c1-10-4-13(23)3-2-11(10)5-12-6-16(20(24,25)26)17(21)8-15(12)19(30)28-14-7-18(22)29-27-9-14/h2-4,6-9H,5H2,1H3,(H,28,29,30).
What are the key properties of 5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide?
5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 458.24 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-chloropyridazin-4-yl)-2-[(4-fluoro-2-methylphenyl)methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 154982236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).