5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide

C23H29F3N4O4S — CID 130180666

About 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide

5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 130180666) has the molecular formula C23H29F3N4O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 130180666
• Molecular Formula: C23H29F3N4O4S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.19
• IUPAC Name: 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide
• SMILES: CC(C)(C(=O)N1CCOCC1CNC(=O)c1ccc(C(N)NC(O)C(F)(F)F)s1)c1ccccc1
• InChI: InChI=1S/C23H29F3N4O4S/c1-22(2,14-6-4-3-5-7-14)21(33)30-10-11-34-13-15(30)12-28-19(31)17-9-8-16(35-17)18(27)29-20(32)23(24,25)26/h3-9,15,18,20,29,32H,10-13,27H2,1-2H3,(H,28,31)
• InChIKey: JEGUUHSOKDZBLV-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 116.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide (CID 130180666) is 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide is CC(C)(C(=O)N1CCOCC1CNC(=O)c1ccc(C(N)NC(O)C(F)(F)F)s1)c1ccccc1.

What is the InChIKey of 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide?

The InChIKey is JEGUUHSOKDZBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O4S/c1-22(2,14-6-4-3-5-7-14)21(33)30-10-11-34-13-15(30)12-28-19(31)17-9-8-16(35-17)18(27)29-20(32)23(24,25)26/h3-9,15,18,20,29,32H,10-13,27H2,1-2H3,(H,28,31).

What are the key properties of 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide?

5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 130180666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).