2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one

C26H21F4N3O — CID 33487672

IUPAC2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCN(Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O)[C@H](c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H21F4N3O/c1-32(24(19-10-6-3-7-11-19)20-12-14-21(27)15-13-20)17-33-25(34)22(26(28,29)30)16-23(31-33)18-8-4-2-5-9-18/h2-16,24H,17H2,1H3/t24-/m1/s1
InChIKeyVTQNIDQJINKZQW-XMMPIXPASA-N
MW467.47 g/mol
LogP5.75
Rot. Bonds6

About 2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one

2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one (PubChem CID 33487672) has the molecular formula C26H21F4N3O and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
PubChem CID33487672
Molecular FormulaC26H21F4N3O
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Name2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one
SMILESCN(Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O)[C@H](c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C26H21F4N3O/c1-32(24(19-10-6-3-7-11-19)20-12-14-21(27)15-13-20)17-33-25(34)22(26(28,29)30)16-23(31-33)18-8-4-2-5-9-18/h2-16,24H,17H2,1H3/t24-/m1/s1
InChIKeyVTQNIDQJINKZQW-XMMPIXPASA-N
XLogP5.75
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one (CID 33487672) is 2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one is CN(Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O)[C@H](c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
The InChIKey is VTQNIDQJINKZQW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H21F4N3O/c1-32(24(19-10-6-3-7-11-19)20-12-14-21(27)15-13-20)17-33-25(34)22(26(28,29)30)16-23(31-33)18-8-4-2-5-9-18/h2-16,24H,17H2,1H3/t24-/m1/s1.
What are the key properties of 2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one?
2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one has a molecular weight of 467.47 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-phenyl-4-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 33487672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).