(4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C25H24F3N3O2 — CID 23647034

IUPAC(4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3C(F)(F)F)C(=O)CCC2)cc1
InChIInChI=1S/C25H24F3N3O2/c1-15-13-23(33)30-31-24(15)16-9-11-18(12-10-16)29-21-7-4-8-22(32)19(21)14-17-5-2-3-6-20(17)25(26,27)28/h2-3,5-6,9-12,15,29H,4,7-8,13-14H2,1H3,(H,30,33)/t15-/m1/s1
InChIKeyUXDGDQYUYBHVLZ-OAHLLOKOSA-N
MW455.48 g/mol
LogP5.23
Rot. Bonds5

About (4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one

(4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 23647034) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is (4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID23647034
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name(4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3C(F)(F)F)C(=O)CCC2)cc1
InChIInChI=1S/C25H24F3N3O2/c1-15-13-23(33)30-31-24(15)16-9-11-18(12-10-16)29-21-7-4-8-22(32)19(21)14-17-5-2-3-6-20(17)25(26,27)28/h2-3,5-6,9-12,15,29H,4,7-8,13-14H2,1H3,(H,30,33)/t15-/m1/s1
InChIKeyUXDGDQYUYBHVLZ-OAHLLOKOSA-N
XLogP5.23
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 23647034) is (4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3C(F)(F)F)C(=O)CCC2)cc1.
What is the InChIKey of (4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is UXDGDQYUYBHVLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-15-13-23(33)30-31-24(15)16-9-11-18(12-10-16)29-21-7-4-8-22(32)19(21)14-17-5-2-3-6-20(17)25(26,27)28/h2-3,5-6,9-12,15,29H,4,7-8,13-14H2,1H3,(H,30,33)/t15-/m1/s1.
What are the key properties of (4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
(4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 455.48 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-3-[4-[[3-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]cyclohexen-1-yl]amino]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 23647034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).