N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide

C21H18BrCl2F3N2O — CID 175277483

IUPACN-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H18BrCl2F3N2O/c1-12(30)28-5-4-13-2-3-14(6-18(13)22)19-10-20(11-29-19,21(25,26)27)15-7-16(23)9-17(24)8-15/h2-3,6-9H,4-5,10-11H2,1H3,(H,28,30)
InChIKeyMCBMSZGCZBJRAW-UHFFFAOYSA-N
MW522.19 g/mol
LogP6.13
Rot. Bonds5

About N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide

N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide (PubChem CID 175277483) has the molecular formula C21H18BrCl2F3N2O and a molecular weight of 522.19 g/mol. Its IUPAC name is N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide
PubChem CID175277483
Molecular FormulaC21H18BrCl2F3N2O
Molecular Weight522.19 g/mol
Exact Mass519.99
IUPAC NameN-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NCCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H18BrCl2F3N2O/c1-12(30)28-5-4-13-2-3-14(6-18(13)22)19-10-20(11-29-19,21(25,26)27)15-7-16(23)9-17(24)8-15/h2-3,6-9H,4-5,10-11H2,1H3,(H,28,30)
InChIKeyMCBMSZGCZBJRAW-UHFFFAOYSA-N
XLogP6.13
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.19
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-{2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]benzyl}acetamide
CID 44183261
N-[[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide
CID 58092087
4-[2-Bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one
CID 58092095
2-(4-aminomethyl-3-bromophenyl)-4-(3,5-dichlorophenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrole
CID 58092109
N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]ethanethioamide
CID 58092110
N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfonylacetamide
CID 87090832
N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfanylacetamide
CID 87090840
N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide
CID 87090843
N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
CID 87090860
N-[[2-bromo-4-[3-[3,4-dichloro-5-(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
CID 87090886
N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]-2-methylsulfinylacetamide
CID 87090897
N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide
CID 87168034

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide (CID 175277483) is N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide is CC(=O)NCCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide?
The InChIKey is MCBMSZGCZBJRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2F3N2O/c1-12(30)28-5-4-13-2-3-14(6-18(13)22)19-10-20(11-29-19,21(25,26)27)15-7-16(23)9-17(24)8-15/h2-3,6-9H,4-5,10-11H2,1H3,(H,28,30).
What are the key properties of N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide?
N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide has a molecular weight of 522.19 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 175277483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).