5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid

C31H25Cl2F3N2O3 — CID 148724152

About 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid

5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid (PubChem CID 148724152) has the molecular formula C31H25Cl2F3N2O3 and a molecular weight of 601.45 g/mol. Its IUPAC name is 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
• PubChem CID: 148724152
• Molecular Formula: C31H25Cl2F3N2O3
• Molecular Weight: 601.45 g/mol
• Exact Mass: 600.12
• IUPAC Name: 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid
• SMILES: Cc1cc(C(F)(F)F)cc(-c2ccc(C(=O)CCCC(=O)O)nc2)c1CNc1ccc(-c2c(Cl)cccc2Cl)cc1
• InChI: InChI=1S/C31H25Cl2F3N2O3/c1-18-14-21(31(34,35)36)15-23(20-10-13-27(38-16-20)28(39)6-3-7-29(40)41)24(18)17-37-22-11-8-19(9-12-22)30-25(32)4-2-5-26(30)33/h2,4-5,8-16,37H,3,6-7,17H2,1H3,(H,40,41)
• InChIKey: NZRBFIOCIDWTCI-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.45
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?

The IUPAC name of 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid (CID 148724152) is 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?

The canonical SMILES for 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid is Cc1cc(C(F)(F)F)cc(-c2ccc(C(=O)CCCC(=O)O)nc2)c1CNc1ccc(-c2c(Cl)cccc2Cl)cc1.

What is the InChIKey of 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?

The InChIKey is NZRBFIOCIDWTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F3N2O3/c1-18-14-21(31(34,35)36)15-23(20-10-13-27(38-16-20)28(39)6-3-7-29(40)41)24(18)17-37-22-11-8-19(9-12-22)30-25(32)4-2-5-26(30)33/h2,4-5,8-16,37H,3,6-7,17H2,1H3,(H,40,41).

What are the key properties of 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid?

5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid has a molecular weight of 601.45 g/mol, XLogP of 9.10, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[[4-(2,6-dichlorophenyl)anilino]methyl]-3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-5-oxopentanoic acid is sourced from PubChem (CID 148724152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).