2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide

C19H12F5N3O3 — CID 66573178

IUPAC2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1c(C(F)(F)F)[nH]n(-c2ccc(F)cc2)c(=O)c1=O
InChIInChI=1S/C19H12F5N3O3/c20-11-3-1-10(2-4-11)9-25-17(29)14-15(28)18(30)27(26-16(14)19(22,23)24)13-7-5-12(21)6-8-13/h1-8,26H,9H2,(H,25,29)
InChIKeyLAQHWDOLTPRJJY-UHFFFAOYSA-N
MW425.31 g/mol
LogP2.75
Rot. Bonds4

About 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide

2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide (PubChem CID 66573178) has the molecular formula C19H12F5N3O3 and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide
PubChem CID66573178
Molecular FormulaC19H12F5N3O3
Molecular Weight425.31 g/mol
Exact Mass425.08
IUPAC Name2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1c(C(F)(F)F)[nH]n(-c2ccc(F)cc2)c(=O)c1=O
InChIInChI=1S/C19H12F5N3O3/c20-11-3-1-10(2-4-11)9-25-17(29)14-15(28)18(30)27(26-16(14)19(22,23)24)13-7-5-12(21)6-8-13/h1-8,26H,9H2,(H,25,29)
InChIKeyLAQHWDOLTPRJJY-UHFFFAOYSA-N
XLogP2.75
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide (CID 66573178) is 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide is O=C(NCc1ccc(F)cc1)c1c(C(F)(F)F)[nH]n(-c2ccc(F)cc2)c(=O)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide?
The InChIKey is LAQHWDOLTPRJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5N3O3/c20-11-3-1-10(2-4-11)9-25-17(29)14-15(28)18(30)27(26-16(14)19(22,23)24)13-7-5-12(21)6-8-13/h1-8,26H,9H2,(H,25,29).
What are the key properties of 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide?
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide has a molecular weight of 425.31 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 66573178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).