2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C32H27BrF3N3O2 — CID 4288389

About 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4288389) has the molecular formula C32H27BrF3N3O2 and a molecular weight of 622.49 g/mol. Its IUPAC name is 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4288389
• Molecular Formula: C32H27BrF3N3O2
• Molecular Weight: 622.49 g/mol
• Exact Mass: 621.12
• IUPAC Name: 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccccc2Br)c(C)c(C2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C32H27BrF3N3O2/c1-18-14-20(17-41-28-13-6-4-9-24(28)33)19(2)21(15-18)29-22(16-37)31(38)39(26-11-7-12-27(40)30(26)29)25-10-5-3-8-23(25)32(34,35)36/h3-6,8-10,13-15,29H,7,11-12,17,38H2,1-2H3
• InChIKey: XAMKFYSJWJYCFB-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.49
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4288389) is 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(COc2ccccc2Br)c(C)c(C2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CCC3)c1.

What is the InChIKey of 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is XAMKFYSJWJYCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrF3N3O2/c1-18-14-20(17-41-28-13-6-4-9-24(28)33)19(2)21(15-18)29-22(16-37)31(38)39(26-11-7-12-27(40)30(26)29)25-10-5-3-8-23(25)32(34,35)36/h3-6,8-10,13-15,29H,7,11-12,17,38H2,1-2H3.

What are the key properties of 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 622.49 g/mol, XLogP of 7.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(2-bromophenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4288389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).