5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

C27H26F3N3O4 — CID 5107289

About 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (PubChem CID 5107289) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
• PubChem CID: 5107289
• Molecular Formula: C27H26F3N3O4
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.19
• IUPAC Name: 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
• SMILES: CCCN(Cc1cccn1Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)o1)C(=O)c1ccco1
• InChI: InChI=1S/C27H26F3N3O4/c1-2-12-33(26(35)24-9-5-14-36-24)17-21-8-4-13-32(21)18-22-10-11-23(37-22)25(34)31-16-19-6-3-7-20(15-19)27(28,29)30/h3-11,13-15H,2,12,16-18H2,1H3,(H,31,34)
• InChIKey: FBEDRWVQUXVZSO-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 80.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?

The IUPAC name of 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (CID 5107289) is 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.

What is the SMILES notation for 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?

The canonical SMILES for 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is CCCN(Cc1cccn1Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)o1)C(=O)c1ccco1.

What is the InChIKey of 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?

The InChIKey is FBEDRWVQUXVZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-2-12-33(26(35)24-9-5-14-36-24)17-21-8-4-13-32(21)18-22-10-11-23(37-22)25(34)31-16-19-6-3-7-20(15-19)27(28,29)30/h3-11,13-15H,2,12,16-18H2,1H3,(H,31,34).

What are the key properties of 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?

5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 5107289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).