N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide

C31H31F3N4O4 — CID 68734828

About N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide (PubChem CID 68734828) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 68734828
• Molecular Formula: C31H31F3N4O4
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.23
• IUPAC Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCN(CN2CCCCC2)C(=O)c2cc3cccc(C(F)(F)F)c3o2)cc1
• InChI: InChI=1S/C31H31F3N4O4/c32-31(33,34)24-8-6-7-22-19-27(42-28(22)24)30(40)38(20-37-15-4-1-5-16-37)17-18-41-23-13-11-21(12-14-23)29(39)36-26-10-3-2-9-25(26)35/h2-3,6-14,19H,1,4-5,15-18,20,35H2,(H,36,39)
• InChIKey: LNWXCVJQZLAAPC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 101.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide (CID 68734828) is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(OCCN(CN2CCCCC2)C(=O)c2cc3cccc(C(F)(F)F)c3o2)cc1.

What is the InChIKey of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide?

The InChIKey is LNWXCVJQZLAAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c32-31(33,34)24-8-6-7-22-19-27(42-28(22)24)30(40)38(20-37-15-4-1-5-16-37)17-18-41-23-13-11-21(12-14-23)29(39)36-26-10-3-2-9-25(26)35/h2-3,6-14,19H,1,4-5,15-18,20,35H2,(H,36,39).

What are the key properties of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide?

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide has a molecular weight of 580.61 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-N-(piperidin-1-ylmethyl)-7-(trifluoromethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 68734828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).