N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine

C23H21F5N2 — CID 7201687

About N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine

N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine (PubChem CID 7201687) has the molecular formula C23H21F5N2 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine.

Molecular Properties

• Compound Name: N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine
• PubChem CID: 7201687
• Molecular Formula: C23H21F5N2
• Molecular Weight: 420.43 g/mol
• Exact Mass: 420.16
• IUPAC Name: N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine
• SMILES: C=CCN(Cc1cc(F)cc(F)c1)Cc1cccn1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H21F5N2/c1-2-9-29(14-18-11-20(24)13-21(25)12-18)16-22-4-3-10-30(22)15-17-5-7-19(8-6-17)23(26,27)28/h2-8,10-13H,1,9,14-16H2
• InChIKey: ZONZNYYLUKWXTQ-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.43
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine?

The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine (CID 7201687) is N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine.

What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine?

The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine is C=CCN(Cc1cc(F)cc(F)c1)Cc1cccn1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine?

The InChIKey is ZONZNYYLUKWXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N2/c1-2-9-29(14-18-11-20(24)13-21(25)12-18)16-22-4-3-10-30(22)15-17-5-7-19(8-6-17)23(26,27)28/h2-8,10-13H,1,9,14-16H2.

What are the key properties of N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine?

N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine has a molecular weight of 420.43 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluorophenyl)methyl]-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 7201687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).