6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C22H20F3N3O2 — CID 9089964

IUPAC6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC[C@@H](C)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O2/c1-14(16-7-4-3-5-8-16)13-26-21(30)20-19(29)11-15(2)28(27-20)18-10-6-9-17(12-18)22(23,24)25/h3-12,14H,13H2,1-2H3,(H,26,30)/t14-/m1/s1
InChIKeyTUVNGYIVZGGEQB-CQSZACIVSA-N
MW415.42 g/mol
LogP4.09
Rot. Bonds5

About 6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 9089964) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
PubChem CID9089964
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC[C@@H](C)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O2/c1-14(16-7-4-3-5-8-16)13-26-21(30)20-19(29)11-15(2)28(27-20)18-10-6-9-17(12-18)22(23,24)25/h3-12,14H,13H2,1-2H3,(H,26,30)/t14-/m1/s1
InChIKeyTUVNGYIVZGGEQB-CQSZACIVSA-N
XLogP4.09
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of 6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 9089964) is 6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NC[C@@H](C)c2ccccc2)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is TUVNGYIVZGGEQB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-14(16-7-4-3-5-8-16)13-26-21(30)20-19(29)11-15(2)28(27-20)18-10-6-9-17(12-18)22(23,24)25/h3-12,14H,13H2,1-2H3,(H,26,30)/t14-/m1/s1.
What are the key properties of 6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 415.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-N-[(2S)-2-phenylpropyl]-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 9089964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).