2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

C34H31ClF3N3O2 — CID 5224417

About 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 5224417) has the molecular formula C34H31ClF3N3O2 and a molecular weight of 606.09 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 5224417
• Molecular Formula: C34H31ClF3N3O2
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.21
• IUPAC Name: 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccc(Cl)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C34H31ClF3N3O2/c1-19-13-21(18-43-23-11-9-22(35)10-12-23)20(2)24(14-19)30-25(17-39)32(40)41(27-8-6-5-7-26(27)34(36,37)38)28-15-33(3,4)16-29(42)31(28)30/h5-14,30H,15-16,18,40H2,1-4H3
• InChIKey: CJHHGUVUFYFQJX-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 5224417) is 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(COc2ccc(Cl)cc2)c(C)c(C2C(C#N)=C(N)N(c3ccccc3C(F)(F)F)C3=C2C(=O)CC(C)(C)C3)c1.

What is the InChIKey of 2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is CJHHGUVUFYFQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF3N3O2/c1-19-13-21(18-43-23-11-9-22(35)10-12-23)20(2)24(14-19)30-25(17-39)32(40)41(27-8-6-5-7-26(27)34(36,37)38)28-15-33(3,4)16-29(42)31(28)30/h5-14,30H,15-16,18,40H2,1-4H3.

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

2-amino-4-[3-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 606.09 g/mol, XLogP of 8.50, 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-[(4-chlorophenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 5224417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).