ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid

C31H38F3N3O7S2 — CID 158995693

About ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid

ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid (PubChem CID 158995693) has the molecular formula C31H38F3N3O7S2 and a molecular weight of 685.79 g/mol. Its IUPAC name is ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
• PubChem CID: 158995693
• Molecular Formula: C31H38F3N3O7S2
• Molecular Weight: 685.79 g/mol
• Exact Mass: 685.21
• IUPAC Name: ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid
• SMILES: CCOCC.COc1cccc(C(=O)NCc2cc(C(=O)O)c(S(=O)(=O)N3CCC(NCc4ccc(C(F)(F)F)cc4)CC3)s2)c1
• InChI: InChI=1S/C27H28F3N3O6S2.C4H10O/c1-39-21-4-2-3-18(13-21)24(34)32-16-22-14-23(25(35)36)26(40-22)41(37,38)33-11-9-20(10-12-33)31-15-17-5-7-19(8-6-17)27(28,29)30;1-3-5-4-2/h2-8,13-14,20,31H,9-12,15-16H2,1H3,(H,32,34)(H,35,36);3-4H2,1-2H3
• InChIKey: JQSFEOWCRMWQPO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.79
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid?

The IUPAC name of ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid (CID 158995693) is ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid.

What is the SMILES notation for ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid?

The canonical SMILES for ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid is CCOCC.COc1cccc(C(=O)NCc2cc(C(=O)O)c(S(=O)(=O)N3CCC(NCc4ccc(C(F)(F)F)cc4)CC3)s2)c1.

What is the InChIKey of ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid?

The InChIKey is JQSFEOWCRMWQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O6S2.C4H10O/c1-39-21-4-2-3-18(13-21)24(34)32-16-22-14-23(25(35)36)26(40-22)41(37,38)33-11-9-20(10-12-33)31-15-17-5-7-19(8-6-17)27(28,29)30;1-3-5-4-2/h2-8,13-14,20,31H,9-12,15-16H2,1H3,(H,32,34)(H,35,36);3-4H2,1-2H3.

What are the key properties of ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid?

ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid has a molecular weight of 685.79 g/mol, XLogP of 5.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxyethane;5-[[(3-methoxybenzoyl)amino]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophene-3-carboxylic acid is sourced from PubChem (CID 158995693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).