7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide

C37H40F6N4O5S — CID 123663541

About 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide

7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (PubChem CID 123663541) has the molecular formula C37H40F6N4O5S and a molecular weight of 766.81 g/mol. Its IUPAC name is 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
• PubChem CID: 123663541
• Molecular Formula: C37H40F6N4O5S
• Molecular Weight: 766.81 g/mol
• Exact Mass: 766.26
• IUPAC Name: 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
• SMILES: CCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC(c3ccccc3)C(F)(F)F)c2cc1S(=O)(=O)CC
• InChI: InChI=1S/C37H40F6N4O5S/c1-3-52-30-21-29-27(20-31(30)53(50,51)4-2)32(35(49)46-34(37(41,42)43)23-9-6-5-7-10-23)28(22-47-16-13-26(14-17-47)44-15-18-48)33(45-29)24-11-8-12-25(19-24)36(38,39)40/h5-12,19-21,26,34,44,48H,3-4,13-18,22H2,1-2H3,(H,46,49)
• InChIKey: HTVPHTNHACQBOD-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.81
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The IUPAC name of 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (CID 123663541) is 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

What is the SMILES notation for 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The canonical SMILES for 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is CCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC(c3ccccc3)C(F)(F)F)c2cc1S(=O)(=O)CC.

What is the InChIKey of 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

The InChIKey is HTVPHTNHACQBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F6N4O5S/c1-3-52-30-21-29-27(20-31(30)53(50,51)4-2)32(35(49)46-34(37(41,42)43)23-9-6-5-7-10-23)28(22-47-16-13-26(14-17-47)44-15-18-48)33(45-29)24-11-8-12-25(19-24)36(38,39)40/h5-12,19-21,26,34,44,48H,3-4,13-18,22H2,1-2H3,(H,46,49).

What are the key properties of 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide?

7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide has a molecular weight of 766.81 g/mol, XLogP of 6.69, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 123663541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).