2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C25H29F3N4O3 — CID 4546809

About 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide

2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 4546809) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• PubChem CID: 4546809
• Molecular Formula: C25H29F3N4O3
• Molecular Weight: 490.53 g/mol
• Exact Mass: 490.22
• IUPAC Name: 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
• SMILES: CCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H29F3N4O3/c1-3-4-14-31(24(34)29-22-12-6-5-11-21(22)25(26,27)28)18-23(33)32(17-20-10-8-15-35-20)16-19-9-7-13-30(19)2/h5-13,15H,3-4,14,16-18H2,1-2H3,(H,29,34)
• InChIKey: YEXWTILYCYKLGT-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.53
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The IUPAC name of 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 4546809) is 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The canonical SMILES for 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCCCN(CC(=O)N(Cc1ccco1)Cc1cccn1C)C(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

The InChIKey is YEXWTILYCYKLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-3-4-14-31(24(34)29-22-12-6-5-11-21(22)25(26,27)28)18-23(33)32(17-20-10-8-15-35-20)16-19-9-7-13-30(19)2/h5-13,15H,3-4,14,16-18H2,1-2H3,(H,29,34).

What are the key properties of 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide?

2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 490.53 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(furan-2-ylmethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 4546809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).