7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

C39H45F3N4O5S — CID 123347853

About 7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide

7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (PubChem CID 123347853) has the molecular formula C39H45F3N4O5S and a molecular weight of 738.87 g/mol. Its IUPAC name is 7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• PubChem CID: 123347853
• Molecular Formula: C39H45F3N4O5S
• Molecular Weight: 738.87 g/mol
• Exact Mass: 738.31
• IUPAC Name: 7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
• SMILES: CCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC3(c4ccccc4)CC3)c2cc1S(=O)(=O)C(C)C
• InChI: InChI=1S/C39H45F3N4O5S/c1-4-51-33-23-32-30(22-34(33)52(49,50)25(2)3)35(37(48)45-38(15-16-38)27-10-6-5-7-11-27)31(24-46-18-13-29(14-19-46)43-17-20-47)36(44-32)26-9-8-12-28(21-26)39(40,41)42/h5-12,21-23,25,29,43,47H,4,13-20,24H2,1-3H3,(H,45,48)
• InChIKey: MTJAAVPVALTHMK-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.87
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide (CID 123347853) is 7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide.

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

The canonical SMILES for 7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is CCOc1cc2nc(-c3cccc(C(F)(F)F)c3)c(CN3CCC(NCCO)CC3)c(C(=O)NC3(c4ccccc4)CC3)c2cc1S(=O)(=O)C(C)C.

What is the InChIKey of 7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide?

The InChIKey is MTJAAVPVALTHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N4O5S/c1-4-51-33-23-32-30(22-34(33)52(49,50)25(2)3)35(37(48)45-38(15-16-38)27-10-6-5-7-11-27)31(24-46-18-13-29(14-19-46)43-17-20-47)36(44-32)26-9-8-12-28(21-26)39(40,41)42/h5-12,21-23,25,29,43,47H,4,13-20,24H2,1-3H3,(H,45,48).

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

7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide has a molecular weight of 738.87 g/mol, XLogP of 6.47, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethoxy-3-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-N-(1-phenylcyclopropyl)-6-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 123347853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).