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

C36H38F6N4O5S — CID 123372101

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

6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (PubChem CID 123372101) has the molecular formula C36H38F6N4O5S and a molecular weight of 752.78 g/mol. Its IUPAC name is 6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
• PubChem CID: 123372101
• Molecular Formula: C36H38F6N4O5S
• Molecular Weight: 752.78 g/mol
• Exact Mass: 752.25
• IUPAC Name: 6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide
• SMILES: CCS(=O)(=O)c1cc2c(C(=O)NC(c3ccccc3)C(F)(F)F)c(CN3CCC(NCCO)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC
• InChI: InChI=1S/C36H38F6N4O5S/c1-3-52(49,50)30-19-26-28(20-29(30)51-2)44-32(23-10-7-11-24(18-23)35(37,38)39)27(21-46-15-12-25(13-16-46)43-14-17-47)31(26)34(48)45-33(36(40,41)42)22-8-5-4-6-9-22/h4-11,18-20,25,33,43,47H,3,12-17,21H2,1-2H3,(H,45,48)
• InChIKey: PJGROLKLBALHOE-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.78
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide (CID 123372101) is 6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide.

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

The canonical SMILES for 6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is CCS(=O)(=O)c1cc2c(C(=O)NC(c3ccccc3)C(F)(F)F)c(CN3CCC(NCCO)CC3)c(-c3cccc(C(F)(F)F)c3)nc2cc1OC.

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

The InChIKey is PJGROLKLBALHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F6N4O5S/c1-3-52(49,50)30-19-26-28(20-29(30)51-2)44-32(23-10-7-11-24(18-23)35(37,38)39)27(21-46-15-12-25(13-16-46)43-14-17-47)31(26)34(48)45-33(36(40,41)42)22-8-5-4-6-9-22/h4-11,18-20,25,33,43,47H,3,12-17,21H2,1-2H3,(H,45,48).

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

6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide has a molecular weight of 752.78 g/mol, XLogP of 6.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethylsulfonyl-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-2-[3-(trifluoromethyl)phenyl]-N-(2,2,2-trifluoro-1-phenylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 123372101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).