N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide

C21H17F3N8O — CID 42642279

IUPACN-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(-n3nnnc3C(F)(F)F)c2)nc1
InChIInChI=1S/C21H17F3N8O/c1-12-3-6-18(25-10-12)14-7-15(19(33)26-11-16-5-4-13(2)27-28-16)9-17(8-14)32-20(21(22,23)24)29-30-31-32/h3-10H,11H2,1-2H3,(H,26,33)
InChIKeyYUUYKHBQJZBWKA-UHFFFAOYSA-N
MW454.42 g/mol
LogP3.08
Rot. Bonds5

About N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide

N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide (PubChem CID 42642279) has the molecular formula C21H17F3N8O and a molecular weight of 454.42 g/mol. Its IUPAC name is N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
PubChem CID42642279
Molecular FormulaC21H17F3N8O
Molecular Weight454.42 g/mol
Exact Mass454.15
IUPAC NameN-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(-n3nnnc3C(F)(F)F)c2)nc1
InChIInChI=1S/C21H17F3N8O/c1-12-3-6-18(25-10-12)14-7-15(19(33)26-11-16-5-4-13(2)27-28-16)9-17(8-14)32-20(21(22,23)24)29-30-31-32/h3-10H,11H2,1-2H3,(H,26,33)
InChIKeyYUUYKHBQJZBWKA-UHFFFAOYSA-N
XLogP3.08
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
The IUPAC name of N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide (CID 42642279) is N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide.
What is the SMILES notation for N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
The canonical SMILES for N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nn3)cc(-n3nnnc3C(F)(F)F)c2)nc1.
What is the InChIKey of N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
The InChIKey is YUUYKHBQJZBWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N8O/c1-12-3-6-18(25-10-12)14-7-15(19(33)26-11-16-5-4-13(2)27-28-16)9-17(8-14)32-20(21(22,23)24)29-30-31-32/h3-10H,11H2,1-2H3,(H,26,33).
What are the key properties of N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide?
N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide has a molecular weight of 454.42 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methylpyridazin-3-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide is sourced from PubChem (CID 42642279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).