N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide

C21H17BrCl3F3N2O — CID 87090860

IUPACN-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H17BrCl3F3N2O/c1-2-18(31)29-9-12-4-3-11(5-14(12)22)17-8-20(10-30-17,21(26,27)28)13-6-15(23)19(25)16(24)7-13/h3-7H,2,8-10H2,1H3,(H,29,31)
InChIKeyIMRJGYJIXVEUOO-UHFFFAOYSA-N
MW556.64 g/mol
LogP7.13
Rot. Bonds5

About N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide

N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide (PubChem CID 87090860) has the molecular formula C21H17BrCl3F3N2O and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
PubChem CID87090860
Molecular FormulaC21H17BrCl3F3N2O
Molecular Weight556.64 g/mol
Exact Mass553.95
IUPAC NameN-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C21H17BrCl3F3N2O/c1-2-18(31)29-9-12-4-3-11(5-14(12)22)17-8-20(10-30-17,21(26,27)28)13-6-15(23)19(25)16(24)7-13/h3-7H,2,8-10H2,1H3,(H,29,31)
InChIKeyIMRJGYJIXVEUOO-UHFFFAOYSA-N
XLogP7.13
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide (CID 87090860) is N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
The InChIKey is IMRJGYJIXVEUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrCl3F3N2O/c1-2-18(31)29-9-12-4-3-11(5-14(12)22)17-8-20(10-30-17,21(26,27)28)13-6-15(23)19(25)16(24)7-13/h3-7H,2,8-10H2,1H3,(H,29,31).
What are the key properties of N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide has a molecular weight of 556.64 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 87090860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).