(4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid

C34H31ClF3N3O2 — CID 171480906

About (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid

(4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 171480906) has the molecular formula C34H31ClF3N3O2 and a molecular weight of 606.09 g/mol. Its IUPAC name is (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

• Compound Name: (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid
• PubChem CID: 171480906
• Molecular Formula: C34H31ClF3N3O2
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.21
• IUPAC Name: (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid
• SMILES: CC1C/C(=C\c2cccc(-c3ccc(Cl)c(C(F)(F)F)c3)c2)c2nc3cc(N4CCN(C)CC4)ccc3c(C(=O)O)c2C1
• InChI: InChI=1S/C34H31ClF3N3O2/c1-20-14-24(17-21-4-3-5-22(16-21)23-6-9-29(35)28(18-23)34(36,37)38)32-27(15-20)31(33(42)43)26-8-7-25(19-30(26)39-32)41-12-10-40(2)11-13-41/h3-9,16-20H,10-15H2,1-2H3,(H,42,43)/b24-17+
• InChIKey: OUDHNLCSKKCGGF-JJIBRWJFSA-N
• XLogP: 8.15
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid?

The IUPAC name of (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 171480906) is (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid.

What is the SMILES notation for (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid?

The canonical SMILES for (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid is CC1C/C(=C\c2cccc(-c3ccc(Cl)c(C(F)(F)F)c3)c2)c2nc3cc(N4CCN(C)CC4)ccc3c(C(=O)O)c2C1.

What is the InChIKey of (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid?

The InChIKey is OUDHNLCSKKCGGF-JJIBRWJFSA-N. The full InChI is InChI=1S/C34H31ClF3N3O2/c1-20-14-24(17-21-4-3-5-22(16-21)23-6-9-29(35)28(18-23)34(36,37)38)32-27(15-20)31(33(42)43)26-8-7-25(19-30(26)39-32)41-12-10-40(2)11-13-41/h3-9,16-20H,10-15H2,1-2H3,(H,42,43)/b24-17+.

What are the key properties of (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid?

(4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 606.09 g/mol, XLogP of 8.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[3-[4-chloro-3-(trifluoromethyl)phenyl]phenyl]methylidene]-2-methyl-6-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 171480906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).