3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one

C29H24F6N2O2 — CID 88911464

About 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one

3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 88911464) has the molecular formula C29H24F6N2O2 and a molecular weight of 546.51 g/mol. Its IUPAC name is 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one
• PubChem CID: 88911464
• Molecular Formula: C29H24F6N2O2
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.17
• IUPAC Name: 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one
• SMILES: Cc1ccc(Cn2c(-c3ccc(Oc4ccccc4C(F)(F)F)c(C)c3)cc(C(F)(F)F)c(N)c2=O)c(C)c1
• InChI: InChI=1S/C29H24F6N2O2/c1-16-8-9-20(17(2)12-16)15-37-23(14-22(29(33,34)35)26(36)27(37)38)19-10-11-24(18(3)13-19)39-25-7-5-4-6-21(25)28(30,31)32/h4-14H,15,36H2,1-3H3
• InChIKey: SLWIULNGOORDTG-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 57.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one (CID 88911464) is 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one is Cc1ccc(Cn2c(-c3ccc(Oc4ccccc4C(F)(F)F)c(C)c3)cc(C(F)(F)F)c(N)c2=O)c(C)c1.

What is the InChIKey of 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one?

The InChIKey is SLWIULNGOORDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F6N2O2/c1-16-8-9-20(17(2)12-16)15-37-23(14-22(29(33,34)35)26(36)27(37)38)19-10-11-24(18(3)13-19)39-25-7-5-4-6-21(25)28(30,31)32/h4-14H,15,36H2,1-3H3.

What are the key properties of 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one?

3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 546.51 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[(2,4-dimethylphenyl)methyl]-6-[3-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 88911464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).