1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol

C24H26F4N2O2S — CID 58543981

About 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol

1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol (PubChem CID 58543981) has the molecular formula C24H26F4N2O2S and a molecular weight of 482.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol
• PubChem CID: 58543981
• Molecular Formula: C24H26F4N2O2S
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.17
• IUPAC Name: 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol
• SMILES: COc1cc(C(Nc2cccc3nc(C)ccc23)C(O)(CSC(C)C)C(F)(F)F)ccc1F
• InChI: InChI=1S/C24H26F4N2O2S/c1-14(2)33-13-23(31,24(26,27)28)22(16-9-11-18(25)21(12-16)32-4)30-20-7-5-6-19-17(20)10-8-15(3)29-19/h5-12,14,22,30-31H,13H2,1-4H3
• InChIKey: QOFPDBAECHLVHR-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 54.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol (CID 58543981) is 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol is COc1cc(C(Nc2cccc3nc(C)ccc23)C(O)(CSC(C)C)C(F)(F)F)ccc1F.

What is the InChIKey of 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol?

The InChIKey is QOFPDBAECHLVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O2S/c1-14(2)33-13-23(31,24(26,27)28)22(16-9-11-18(25)21(12-16)32-4)30-20-7-5-6-19-17(20)10-8-15(3)29-19/h5-12,14,22,30-31H,13H2,1-4H3.

What are the key properties of 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol?

1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol has a molecular weight of 482.54 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-(4-fluoro-3-methoxyphenyl)-3-[(2-methylquinolin-5-yl)amino]-2-(propan-2-ylsulfanylmethyl)propan-2-ol is sourced from PubChem (CID 58543981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).