7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

C32H36F3N3O2 — CID 67383420

About 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid

7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 67383420) has the molecular formula C32H36F3N3O2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
• PubChem CID: 67383420
• Molecular Formula: C32H36F3N3O2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.28
• IUPAC Name: 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
• SMILES: CC(C)=Cc1ccc2c(C(=O)O)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
• InChI: InChI=1S/C32H36F3N3O2/c1-21(2)17-22-9-10-26-28(18-22)36-30(23-7-6-8-24(19-23)32(33,34)35)27(29(26)31(39)40)20-37-15-11-25(12-16-37)38-13-4-3-5-14-38/h6-10,17-19,25H,3-5,11-16,20H2,1-2H3,(H,39,40)
• InChIKey: UVPGBQVEFXYYGA-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid (CID 67383420) is 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is CC(C)=Cc1ccc2c(C(=O)O)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1.

What is the InChIKey of 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

The InChIKey is UVPGBQVEFXYYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O2/c1-21(2)17-22-9-10-26-28(18-22)36-30(23-7-6-8-24(19-23)32(33,34)35)27(29(26)31(39)40)20-37-15-11-25(12-16-37)38-13-4-3-5-14-38/h6-10,17-19,25H,3-5,11-16,20H2,1-2H3,(H,39,40).

What are the key properties of 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid?

7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 551.65 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-methylprop-1-enyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 67383420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).