2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C25H32F6N4O4 — CID 42768090

About 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 42768090) has the molecular formula C25H32F6N4O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 42768090
• Molecular Formula: C25H32F6N4O4
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.23
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCOCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H32F6N4O4/c1-4-39-11-6-9-35(17-22(36)34(10-12-38-3)16-21-7-5-8-33(21)2)23(37)32-20-14-18(24(26,27)28)13-19(15-20)25(29,30)31/h5,7-8,13-15H,4,6,9-12,16-17H2,1-3H3,(H,32,37)
• InChIKey: VJHCBTYXCFLJOP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 42768090) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is VJHCBTYXCFLJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F6N4O4/c1-4-39-11-6-9-35(17-22(36)34(10-12-38-3)16-21-7-5-8-33(21)2)23(37)32-20-14-18(24(26,27)28)13-19(15-20)25(29,30)31/h5,7-8,13-15H,4,6,9-12,16-17H2,1-3H3,(H,32,37).

What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 566.54 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(3-ethoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 42768090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).