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

C28H25ClF3N3O — CID 142461496

IUPAC4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C28H25ClF3N3O/c1-34(2)17-16-33-27(36)20-12-10-19(11-13-20)24-14-15-25(21-6-5-7-22(29)18-21)35(24)26-9-4-3-8-23(26)28(30,31)32/h3-15,18H,16-17H2,1-2H3,(H,33,36)
InChIKeyJZFKNTQPILREKS-UHFFFAOYSA-N
MW511.98 g/mol
LogP6.77
Rot. Bonds7

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

4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 142461496) has the molecular formula C28H25ClF3N3O and a molecular weight of 511.98 g/mol. Its IUPAC name is 4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID142461496
Molecular FormulaC28H25ClF3N3O
Molecular Weight511.98 g/mol
Exact Mass511.16
IUPAC Name4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2ccc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C28H25ClF3N3O/c1-34(2)17-16-33-27(36)20-12-10-19(11-13-20)24-14-15-25(21-6-5-7-22(29)18-21)35(24)26-9-4-3-8-23(26)28(30,31)32/h3-15,18H,16-17H2,1-2H3,(H,33,36)
InChIKeyJZFKNTQPILREKS-UHFFFAOYSA-N
XLogP6.77
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(4-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461463
4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 142461464
N-[3-(dimethylamino)propyl]-4-[5-[(3E)-penta-1,3-dien-3-yl]-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]benzamide
CID 156711065
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 59632859
4-[5-(4-bromophenyl)-1-[2-[(dimethylamino)methyl]phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461445
4-[5-(4-bromophenyl)-1-[2-(methoxymethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 142461493
1-N-[2-(dimethylamino)ethyl]-3-N-[2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053233
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 68656629
4-[4-(4-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 154613348
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
N-[2-(dimethylamino)ethyl]-2-fluoro-6-(trifluoromethyl)benzamide
CID 172648766

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 142461496) is 4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2ccc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is JZFKNTQPILREKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O/c1-34(2)17-16-33-27(36)20-12-10-19(11-13-20)24-14-15-25(21-6-5-7-22(29)18-21)35(24)26-9-4-3-8-23(26)28(30,31)32/h3-15,18H,16-17H2,1-2H3,(H,33,36).
What are the key properties of 4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide?
4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 511.98 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 142461496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).