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

C29H27BrF3N3O — CID 142461464

IUPAC4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H27BrF3N3O/c1-35(2)19-5-18-34-28(37)22-10-8-20(9-11-22)25-16-17-26(21-12-14-23(30)15-13-21)36(25)27-7-4-3-6-24(27)29(31,32)33/h3-4,6-17H,5,18-19H2,1-2H3,(H,34,37)
InChIKeyNIWZSYKSOIAXAR-UHFFFAOYSA-N
MW570.45 g/mol
LogP7.27
Rot. Bonds8

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

4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 142461464) has the molecular formula C29H27BrF3N3O and a molecular weight of 570.45 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide
PubChem CID142461464
Molecular FormulaC29H27BrF3N3O
Molecular Weight570.45 g/mol
Exact Mass569.13
IUPAC Name4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCNC(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C29H27BrF3N3O/c1-35(2)19-5-18-34-28(37)22-10-8-20(9-11-22)25-16-17-26(21-12-14-23(30)15-13-21)36(25)27-7-4-3-6-24(27)29(31,32)33/h3-4,6-17H,5,18-19H2,1-2H3,(H,34,37)
InChIKeyNIWZSYKSOIAXAR-UHFFFAOYSA-N
XLogP7.27
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461463
N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide
CID 156711065
4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461496
4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461445
N-[1-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-(dimethylamino)propyl]benzamide
CID 164757446
N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide
CID 154629659
4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461493
N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide
CID 154613327
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 68656629
3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 142461419
S-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]thiohydroxylamine
CID 142461505
4-bromo-N-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzamide
CID 112991558

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide (CID 142461464) is 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCNC(=O)c1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is NIWZSYKSOIAXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrF3N3O/c1-35(2)19-5-18-34-28(37)22-10-8-20(9-11-22)25-16-17-26(21-12-14-23(30)15-13-21)36(25)27-7-4-3-6-24(27)29(31,32)33/h3-4,6-17H,5,18-19H2,1-2H3,(H,34,37).
What are the key properties of 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide?
4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 570.45 g/mol, XLogP of 7.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 142461464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).