N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide

C22H21F3N2OS — CID 5171493

About N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide

N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide (PubChem CID 5171493) has the molecular formula C22H21F3N2OS and a molecular weight of 418.48 g/mol. Its IUPAC name is N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide
• PubChem CID: 5171493
• Molecular Formula: C22H21F3N2OS
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.13
• IUPAC Name: N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide
• SMILES: C=CCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Cc1cccs1
• InChI: InChI=1S/C22H21F3N2OS/c1-2-10-27(21(28)14-20-9-5-12-29-20)16-19-8-4-11-26(19)15-17-6-3-7-18(13-17)22(23,24)25/h2-9,11-13H,1,10,14-16H2
• InChIKey: DFTYCPOWPSVZRR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 25.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide?

The IUPAC name of N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide (CID 5171493) is N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide.

What is the SMILES notation for N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide?

The canonical SMILES for N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide is C=CCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)Cc1cccs1.

What is the InChIKey of N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide?

The InChIKey is DFTYCPOWPSVZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2OS/c1-2-10-27(21(28)14-20-9-5-12-29-20)16-19-8-4-11-26(19)15-17-6-3-7-18(13-17)22(23,24)25/h2-9,11-13H,1,10,14-16H2.

What are the key properties of N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide?

N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide has a molecular weight of 418.48 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-prop-2-enyl-2-thiophen-2-yl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]acetamide is sourced from PubChem (CID 5171493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).