N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide

C21H17F5N4O2 — CID 66573385

IUPACN-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)NCc2ccc(F)cc2)c(NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H17F5N4O2/c1-30-20(32)17(27-10-12-2-6-14(22)7-3-12)16(18(29-30)21(24,25)26)19(31)28-11-13-4-8-15(23)9-5-13/h2-9,27H,10-11H2,1H3,(H,28,31)
InChIKeyPEJFOCZUXOVPHT-UHFFFAOYSA-N
MW452.38 g/mol
LogP3.62
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 66573385) has the molecular formula C21H17F5N4O2 and a molecular weight of 452.38 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide
PubChem CID66573385
Molecular FormulaC21H17F5N4O2
Molecular Weight452.38 g/mol
Exact Mass452.13
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)NCc2ccc(F)cc2)c(NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C21H17F5N4O2/c1-30-20(32)17(27-10-12-2-6-14(22)7-3-12)16(18(29-30)21(24,25)26)19(31)28-11-13-4-8-15(23)9-5-13/h2-9,27H,10-11H2,1H3,(H,28,31)
InChIKeyPEJFOCZUXOVPHT-UHFFFAOYSA-N
XLogP3.62
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide (CID 66573385) is N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide is Cn1nc(C(F)(F)F)c(C(=O)NCc2ccc(F)cc2)c(NCc2ccc(F)cc2)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide?
The InChIKey is PEJFOCZUXOVPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N4O2/c1-30-20(32)17(27-10-12-2-6-14(22)7-3-12)16(18(29-30)21(24,25)26)19(31)28-11-13-4-8-15(23)9-5-13/h2-9,27H,10-11H2,1H3,(H,28,31).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 452.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylamino]-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 66573385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).