[4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate

C29H28F5NO2 — CID 59950749

About [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate

[4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate (PubChem CID 59950749) has the molecular formula C29H28F5NO2 and a molecular weight of 517.54 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate
• PubChem CID: 59950749
• Molecular Formula: C29H28F5NO2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate
• SMILES: CCC(=O)OC1CCCc2nc(C(C)C)c(C(F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c21
• InChI: InChI=1S/C29H28F5NO2/c1-4-23(36)37-22-7-5-6-21-25(22)24(17-10-14-20(30)15-11-17)26(28(35-21)16(2)3)27(31)18-8-12-19(13-9-18)29(32,33)34/h8-16,22,27H,4-7H2,1-3H3
• InChIKey: RFISFXXTTJQFLY-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate?

The IUPAC name of [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate (CID 59950749) is [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate.

What is the SMILES notation for [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate?

The canonical SMILES for [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate is CCC(=O)OC1CCCc2nc(C(C)C)c(C(F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c21.

What is the InChIKey of [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate?

The InChIKey is RFISFXXTTJQFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5NO2/c1-4-23(36)37-22-7-5-6-21-25(22)24(17-10-14-20(30)15-11-17)26(28(35-21)16(2)3)27(31)18-8-12-19(13-9-18)29(32,33)34/h8-16,22,27H,4-7H2,1-3H3.

What are the key properties of [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate?

[4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate has a molecular weight of 517.54 g/mol, XLogP of 8.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-yl] propanoate is sourced from PubChem (CID 59950749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).