4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one

C21H17BrCl2F3NO — CID 58092095

IUPAC4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H17BrCl2F3NO/c1-12(29)2-3-13-4-5-14(6-18(13)22)19-10-20(11-28-19,21(25,26)27)15-7-16(23)9-17(24)8-15/h4-9H,2-3,10-11H2,1H3
InChIKeyAFGDURKEAZAOQM-UHFFFAOYSA-N
MW507.18 g/mol
LogP6.97
Rot. Bonds5

About 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one

4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one (PubChem CID 58092095) has the molecular formula C21H17BrCl2F3NO and a molecular weight of 507.18 g/mol. Its IUPAC name is 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one
PubChem CID58092095
Molecular FormulaC21H17BrCl2F3NO
Molecular Weight507.18 g/mol
Exact Mass504.98
IUPAC Name4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H17BrCl2F3NO/c1-12(29)2-3-13-4-5-14(6-18(13)22)19-10-20(11-28-19,21(25,26)27)15-7-16(23)9-17(24)8-15/h4-9H,2-3,10-11H2,1H3
InChIKeyAFGDURKEAZAOQM-UHFFFAOYSA-N
XLogP6.97
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.18
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one?
The IUPAC name of 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one (CID 58092095) is 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one.
What is the SMILES notation for 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one?
The canonical SMILES for 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one is CC(=O)CCc1ccc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one?
The InChIKey is AFGDURKEAZAOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl2F3NO/c1-12(29)2-3-13-4-5-14(6-18(13)22)19-10-20(11-28-19,21(25,26)27)15-7-16(23)9-17(24)8-15/h4-9H,2-3,10-11H2,1H3.
What are the key properties of 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one?
4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one has a molecular weight of 507.18 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]butan-2-one is sourced from PubChem (CID 58092095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).