N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide

C28H24BrClF3N3O — CID 154629659

About N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide

N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide (PubChem CID 154629659) has the molecular formula C28H24BrClF3N3O and a molecular weight of 590.87 g/mol. Its IUPAC name is N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide
• PubChem CID: 154629659
• Molecular Formula: C28H24BrClF3N3O
• Molecular Weight: 590.87 g/mol
• Exact Mass: 589.07
• IUPAC Name: N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide
• SMILES: CN(C)CCC(=O)N(Cl)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
• InChI: InChI=1S/C28H24BrClF3N3O/c1-34(2)18-17-27(37)36(30)22-13-9-20(10-14-22)25-16-15-24(19-7-11-21(29)12-8-19)35(25)26-6-4-3-5-23(26)28(31,32)33/h3-16H,17-18H2,1-2H3
• InChIKey: GRNBGBXBTKKNMP-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.87
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide?

The IUPAC name of N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide (CID 154629659) is N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide.

What is the SMILES notation for N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide?

The canonical SMILES for N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide is CN(C)CCC(=O)N(Cl)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.

What is the InChIKey of N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide?

The InChIKey is GRNBGBXBTKKNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClF3N3O/c1-34(2)18-17-27(37)36(30)22-13-9-20(10-14-22)25-16-15-24(19-7-11-21(29)12-8-19)35(25)26-6-4-3-5-23(26)28(31,32)33/h3-16H,17-18H2,1-2H3.

What are the key properties of N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide?

N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide has a molecular weight of 590.87 g/mol, XLogP of 8.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide is sourced from PubChem (CID 154629659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).