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

C23H26F6N4O3 — CID 4222101

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

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 4222101) has the molecular formula C23H26F6N4O3 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 4222101
• Molecular Formula: C23H26F6N4O3
• Molecular Weight: 520.47 g/mol
• Exact Mass: 520.19
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: C=CCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H26F6N4O3/c1-4-7-33(15-20(34)32(9-10-36-3)14-19-6-5-8-31(19)2)21(35)30-18-12-16(22(24,25)26)11-17(13-18)23(27,28)29/h4-6,8,11-13H,1,7,9-10,14-15H2,2-3H3,(H,30,35)
• InChIKey: XRDWVYAZUPFICH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.47
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 4222101) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is C=CCN(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-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is XRDWVYAZUPFICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N4O3/c1-4-7-33(15-20(34)32(9-10-36-3)14-19-6-5-8-31(19)2)21(35)30-18-12-16(22(24,25)26)11-17(13-18)23(27,28)29/h4-6,8,11-13H,1,7,9-10,14-15H2,2-3H3,(H,30,35).

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

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 520.47 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-prop-2-enylamino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 4222101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).