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

C32H26Cl2F3N3O2 — CID 4091887

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

2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4091887) has the molecular formula C32H26Cl2F3N3O2 and a molecular weight of 612.48 g/mol. Its IUPAC name is 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4091887
• Molecular Formula: C32H26Cl2F3N3O2
• Molecular Weight: 612.48 g/mol
• Exact Mass: 611.14
• IUPAC Name: 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CCC3)c1
• InChI: InChI=1S/C32H26Cl2F3N3O2/c1-17-12-19(16-42-28-9-4-3-6-24(28)34)18(2)21(13-17)29-22(15-38)31(39)40(25-7-5-8-27(41)30(25)29)26-14-20(32(35,36)37)10-11-23(26)33/h3-4,6,9-14,29H,5,7-8,16,39H2,1-2H3
• InChIKey: GWVLYJYBVABYSQ-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 79.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.48
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4091887) is 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(COc2ccccc2Cl)c(C)c(C2C(C#N)=C(N)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CCC3)c1.

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

The InChIKey is GWVLYJYBVABYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Cl2F3N3O2/c1-17-12-19(16-42-28-9-4-3-6-24(28)34)18(2)21(13-17)29-22(15-38)31(39)40(25-7-5-8-27(41)30(25)29)26-14-20(32(35,36)37)10-11-23(26)33/h3-4,6,9-14,29H,5,7-8,16,39H2,1-2H3.

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

2-amino-4-[3-[(2-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 612.48 g/mol, XLogP of 8.51, 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-chlorophenoxy)methyl]-2,5-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4091887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).