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

C32H25Cl2F4N3O2 — CID 4291823

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

2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4291823) has the molecular formula C32H25Cl2F4N3O2 and a molecular weight of 630.47 g/mol. Its IUPAC name is 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4291823
• Molecular Formula: C32H25Cl2F4N3O2
• Molecular Weight: 630.47 g/mol
• Exact Mass: 629.13
• IUPAC Name: 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CCC3)cc1COc1ccc(F)cc1Cl
• InChI: InChI=1S/C32H25Cl2F4N3O2/c1-16-10-17(2)21(11-18(16)15-43-28-9-7-20(35)13-24(28)34)29-22(14-39)31(40)41(25-4-3-5-27(42)30(25)29)26-12-19(32(36,37)38)6-8-23(26)33/h6-13,29H,3-5,15,40H2,1-2H3
• InChIKey: AFNVBGBEQNAHPT-UHFFFAOYSA-N
• XLogP: 8.65
• 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	630.47
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4291823) is 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-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-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cc(C(F)(F)F)ccc3Cl)C3=C2C(=O)CCC3)cc1COc1ccc(F)cc1Cl.

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

The InChIKey is AFNVBGBEQNAHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2F4N3O2/c1-16-10-17(2)21(11-18(16)15-43-28-9-7-20(35)13-24(28)34)29-22(14-39)31(40)41(25-4-3-5-27(42)30(25)29)26-12-19(32(36,37)38)6-8-23(26)33/h6-13,29H,3-5,15,40H2,1-2H3.

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

2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 630.47 g/mol, XLogP of 8.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-[(2-chloro-4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4291823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).