N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide

C27H24BrF3N4O — CID 154613327

IUPACN-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide
SMILESCN(CCNC(=O)c1ccccc1)Cc1ccc(-c2ccc(Br)cc2)n1-c1cnccc1C(F)(F)F
InChIInChI=1S/C27H24BrF3N4O/c1-34(16-15-33-26(36)20-5-3-2-4-6-20)18-22-11-12-24(19-7-9-21(28)10-8-19)35(22)25-17-32-14-13-23(25)27(29,30)31/h2-14,17H,15-16,18H2,1H3,(H,33,36)
InChIKeyWKMZCJSWEWLSMB-UHFFFAOYSA-N
MW557.41 g/mol
LogP6.18
Rot. Bonds8

About N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide

N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide (PubChem CID 154613327) has the molecular formula C27H24BrF3N4O and a molecular weight of 557.41 g/mol. Its IUPAC name is N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide
PubChem CID154613327
Molecular FormulaC27H24BrF3N4O
Molecular Weight557.41 g/mol
Exact Mass556.11
IUPAC NameN-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide
SMILESCN(CCNC(=O)c1ccccc1)Cc1ccc(-c2ccc(Br)cc2)n1-c1cnccc1C(F)(F)F
InChIInChI=1S/C27H24BrF3N4O/c1-34(16-15-33-26(36)20-5-3-2-4-6-20)18-22-11-12-24(19-7-9-21(28)10-8-19)35(22)25-17-32-14-13-23(25)27(29,30)31/h2-14,17H,15-16,18H2,1H3,(H,33,36)
InChIKeyWKMZCJSWEWLSMB-UHFFFAOYSA-N
XLogP6.18
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.41
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 142461464
N-[1-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-(dimethylamino)propyl]benzamide
CID 164757446
4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461463
4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461445
4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461496
4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461493
N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide
CID 156711065
3-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 142461419
N-[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-chloro-3-(dimethylamino)propanamide
CID 154629659
N-[2-[N-methylsulfonyl-2-(trifluoromethyl)anilino]ethyl]pyridine-3-carboxamide
CID 113070892
lithium;2-bromo-1-(4-bromophenyl)ethanone;3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoic acid;3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide;N',N'-dimethylethane-1,2-diamine;methyl 3-acetylbenzoate;methyl 3-[5-(4-bromophenyl)-1-(2-methylphenyl)pyrrol-2-yl]benzoate;methyl 3-[4-(4-bromophenyl)-4-oxobutanoyl]benzoate;2-(trifluoromethyl)aniline;hydroxide
CID 157443542
N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethyl]pyridine-4-carboxamide
CID 108542424

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide?
The IUPAC name of N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide (CID 154613327) is N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide?
The canonical SMILES for N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide is CN(CCNC(=O)c1ccccc1)Cc1ccc(-c2ccc(Br)cc2)n1-c1cnccc1C(F)(F)F.
What is the InChIKey of N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide?
The InChIKey is WKMZCJSWEWLSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF3N4O/c1-34(16-15-33-26(36)20-5-3-2-4-6-20)18-22-11-12-24(19-7-9-21(28)10-8-19)35(22)25-17-32-14-13-23(25)27(29,30)31/h2-14,17H,15-16,18H2,1H3,(H,33,36).
What are the key properties of N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide?
N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide has a molecular weight of 557.41 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-bromophenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]pyrrol-2-yl]methyl-methylamino]ethyl]benzamide is sourced from PubChem (CID 154613327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).