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

C33H29ClF3N3O2 — CID 3612239

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

2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3612239) has the molecular formula C33H29ClF3N3O2 and a molecular weight of 592.06 g/mol. Its IUPAC name is 2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 3612239
• Molecular Formula: C33H29ClF3N3O2
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.19
• IUPAC Name: 2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4ccc(Cl)cc4C(F)(F)F)C4=C3C(=O)CCC4)c(C)cc2C)cc1
• InChI: InChI=1S/C33H29ClF3N3O2/c1-18-7-10-23(11-8-18)42-17-21-14-24(20(3)13-19(21)2)30-25(16-38)32(39)40(28-5-4-6-29(41)31(28)30)27-12-9-22(34)15-26(27)33(35,36)37/h7-15,30H,4-6,17,39H2,1-3H3
• InChIKey: ANIMVISZYYCSFO-UHFFFAOYSA-N
• XLogP: 8.17
• 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	592.06
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3612239) is 2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(OCc2cc(C3C(C#N)=C(N)N(c4ccc(Cl)cc4C(F)(F)F)C4=C3C(=O)CCC4)c(C)cc2C)cc1.

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

The InChIKey is ANIMVISZYYCSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF3N3O2/c1-18-7-10-23(11-8-18)42-17-21-14-24(20(3)13-19(21)2)30-25(16-38)32(39)40(28-5-4-6-29(41)31(28)30)27-12-9-22(34)15-26(27)33(35,36)37/h7-15,30H,4-6,17,39H2,1-3H3.

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

2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 592.06 g/mol, XLogP of 8.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-chloro-2-(trifluoromethyl)phenyl]-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3612239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).