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

C33H30F3N3O2 — CID 4585898

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

2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4585898) has the molecular formula C33H30F3N3O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4585898
• Molecular Formula: C33H30F3N3O2
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.23
• IUPAC Name: 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4cccc(C(F)(F)F)c4)C4=C3C(=O)CCC4)c(C)cc2C)cc1
• InChI: InChI=1S/C33H30F3N3O2/c1-19-10-12-25(13-11-19)41-18-22-15-26(21(3)14-20(22)2)30-27(17-37)32(38)39(28-8-5-9-29(40)31(28)30)24-7-4-6-23(16-24)33(34,35)36/h4,6-7,10-16,30H,5,8-9,18,38H2,1-3H3
• InChIKey: IQKCCFFLBZVCFR-UHFFFAOYSA-N
• XLogP: 7.51
• 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	557.62
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4585898) is 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4cccc(C(F)(F)F)c4)C4=C3C(=O)CCC4)c(C)cc2C)cc1.

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

The InChIKey is IQKCCFFLBZVCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N3O2/c1-19-10-12-25(13-11-19)41-18-22-15-26(21(3)14-20(22)2)30-27(17-37)32(38)39(28-8-5-9-29(40)31(28)30)24-7-4-6-23(16-24)33(34,35)36/h4,6-7,10-16,30H,5,8-9,18,38H2,1-3H3.

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

2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 557.62 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4585898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).