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

C35H39F3N4O5S — CID 123653229

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

3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 123653229) has the molecular formula C35H39F3N4O5S and a molecular weight of 684.78 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• PubChem CID: 123653229
• Molecular Formula: C35H39F3N4O5S
• Molecular Weight: 684.78 g/mol
• Exact Mass: 684.26
• IUPAC Name: 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• SMILES: COc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC(C)c3ccccc3)c2cc1S(C)(=O)=O
• InChI: InChI=1S/C35H39F3N4O5S/c1-22(23-8-5-4-6-9-23)40-34(44)32-27-19-31(48(3,45)46)30(47-2)20-29(27)41-33(24-10-7-11-25(18-24)35(36,37)38)28(32)21-42-15-12-26(13-16-42)39-14-17-43/h4-11,18-20,22,26,39,43H,12-17,21H2,1-3H3,(H,40,44)
• InChIKey: AOCFHGFWMOOXLZ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.78
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 123653229) is 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

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

The canonical SMILES for 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is COc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC(C)c3ccccc3)c2cc1S(C)(=O)=O.

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

The InChIKey is AOCFHGFWMOOXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N4O5S/c1-22(23-8-5-4-6-9-23)40-34(44)32-27-19-31(48(3,45)46)30(47-2)20-29(27)41-33(24-10-7-11-25(18-24)35(36,37)38)28(32)21-42-15-12-26(13-16-42)39-14-17-43/h4-11,18-20,22,26,39,43H,12-17,21H2,1-3H3,(H,40,44).

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

3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 684.78 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-7-methoxy-6-methylsulfonyl-N-(1-phenylethyl)-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 123653229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).