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

C33H30F3N3O3 — CID 4523067

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

2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4523067) has the molecular formula C33H30F3N3O3 and a molecular weight of 573.62 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4523067
• Molecular Formula: C33H30F3N3O3
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.22
• IUPAC Name: 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(C(F)(F)F)cc4)C4=C3C(=O)CCC4)c2C)cc1
• InChI: InChI=1S/C33H30F3N3O3/c1-19-15-21(18-42-25-13-11-24(41-3)12-14-25)20(2)26(16-19)30-27(17-37)32(38)39(28-5-4-6-29(40)31(28)30)23-9-7-22(8-10-23)33(34,35)36/h7-16,30H,4-6,18,38H2,1-3H3
• InChIKey: PDEJUGRFHNZRIE-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4523067) is 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(C(F)(F)F)cc4)C4=C3C(=O)CCC4)c2C)cc1.

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

The InChIKey is PDEJUGRFHNZRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O3/c1-19-15-21(18-42-25-13-11-24(41-3)12-14-25)20(2)26(16-19)30-27(17-37)32(38)39(28-5-4-6-29(40)31(28)30)23-9-7-22(8-10-23)33(34,35)36/h7-16,30H,4-6,18,38H2,1-3H3.

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

2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 573.62 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-1-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4523067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).