1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol

C23H24F4N2O3 — CID 154558927

About 1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol

1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol (PubChem CID 154558927) has the molecular formula C23H24F4N2O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
• PubChem CID: 154558927
• Molecular Formula: C23H24F4N2O3
• Molecular Weight: 452.45 g/mol
• Exact Mass: 452.17
• IUPAC Name: 1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol
• SMILES: COCC(O)(C(Nc1cccc2nc(C)ccc12)c1cc(F)cc(C)c1OC)C(F)(F)F
• InChI: InChI=1S/C23H24F4N2O3/c1-13-10-15(24)11-17(20(13)32-4)21(22(30,12-31-3)23(25,26)27)29-19-7-5-6-18-16(19)9-8-14(2)28-18/h5-11,21,29-30H,12H2,1-4H3
• InChIKey: DUGIVGWDBLJRTB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 63.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol (CID 154558927) is 1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol.

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

The canonical SMILES for 1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol is COCC(O)(C(Nc1cccc2nc(C)ccc12)c1cc(F)cc(C)c1OC)C(F)(F)F.

What is the InChIKey of 1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol?

The InChIKey is DUGIVGWDBLJRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O3/c1-13-10-15(24)11-17(20(13)32-4)21(22(30,12-31-3)23(25,26)27)29-19-7-5-6-18-16(19)9-8-14(2)28-18/h5-11,21,29-30H,12H2,1-4H3.

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

1,1,1-trifluoro-3-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol has a molecular weight of 452.45 g/mol, XLogP of 5.09, 7 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-(5-fluoro-2-methoxy-3-methylphenyl)-2-(methoxymethyl)-3-[(2-methylquinolin-5-yl)amino]propan-2-ol is sourced from PubChem (CID 154558927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).