1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol

C36H38F6N4O4S — CID 123693797

About 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol

1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol (PubChem CID 123693797) has the molecular formula C36H38F6N4O4S and a molecular weight of 736.78 g/mol. Its IUPAC name is 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol
• PubChem CID: 123693797
• Molecular Formula: C36H38F6N4O4S
• Molecular Weight: 736.78 g/mol
• Exact Mass: 736.25
• IUPAC Name: 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol
• SMILES: CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCC(O)C4)CC3)c(C(O)NC(c3ccccc3)C(F)(F)F)c2c1
• InChI: InChI=1S/C36H38F6N4O4S/c1-51(49,50)27-10-11-30-28(19-27)31(34(48)44-33(36(40,41)42)22-6-3-2-4-7-22)29(32(43-30)23-8-5-9-24(18-23)35(37,38)39)21-45-15-12-25(13-16-45)46-17-14-26(47)20-46/h2-11,18-19,25-26,33-34,44,47-48H,12-17,20-21H2,1H3
• InChIKey: RGXXNZSSWNOQBH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 106.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.78
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol?

The IUPAC name of 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol (CID 123693797) is 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol?

The canonical SMILES for 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol is CS(=O)(=O)c1ccc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(N4CCC(O)C4)CC3)c(C(O)NC(c3ccccc3)C(F)(F)F)c2c1.

What is the InChIKey of 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol?

The InChIKey is RGXXNZSSWNOQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F6N4O4S/c1-51(49,50)27-10-11-30-28(19-27)31(34(48)44-33(36(40,41)42)22-6-3-2-4-7-22)29(32(43-30)23-8-5-9-24(18-23)35(37,38)39)21-45-15-12-25(13-16-45)46-17-14-26(47)20-46/h2-11,18-19,25-26,33-34,44,47-48H,12-17,20-21H2,1H3.

What are the key properties of 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol?

1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol has a molecular weight of 736.78 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[hydroxy-[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]-6-methylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]piperidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 123693797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).