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

C27H26F5NO — CID 54129095

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

4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-ol (PubChem CID 54129095) has the molecular formula C27H26F5NO and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-ol.

Molecular Properties

• Compound Name: 4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-ol
• PubChem CID: 54129095
• Molecular Formula: C27H26F5NO
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.19
• IUPAC Name: 4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-ol
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(F)c1ccc(C(F)(F)F)cc1)C(O)C(C)CC2
• InChI: InChI=1S/C27H26F5NO/c1-14(2)25-23(24(29)17-5-9-18(10-6-17)27(30,31)32)21(16-7-11-19(28)12-8-16)22-20(33-25)13-4-15(3)26(22)34/h5-12,14-15,24,26,34H,4,13H2,1-3H3
• InChIKey: NTBHEKDYJPBOAH-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-ol (CID 54129095) is 4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-ol.

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

The canonical SMILES for 4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-ol is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C(F)c1ccc(C(F)(F)F)cc1)C(O)C(C)CC2.

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

The InChIKey is NTBHEKDYJPBOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5NO/c1-14(2)25-23(24(29)17-5-9-18(10-6-17)27(30,31)32)21(16-7-11-19(28)12-8-16)22-20(33-25)13-4-15(3)26(22)34/h5-12,14-15,24,26,34H,4,13H2,1-3H3.

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

4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-ol has a molecular weight of 475.50 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-6-methyl-2-propan-2-yl-5,6,7,8-tetrahydroquinolin-5-ol is sourced from PubChem (CID 54129095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).