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

C20H16BrCl2F3N2O — CID 87168034

IUPACN-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br
InChIInChI=1S/C20H16BrCl2F3N2O/c1-11(29)27-9-13-3-2-12(4-17(13)21)18-8-19(10-28-18,20(24,25)26)14-5-15(22)7-16(23)6-14/h2-7,10,18H,8-9H2,1H3,(H,27,29)
InChIKeyTUGCCOXWLYLNOB-UHFFFAOYSA-N
MW508.17 g/mol
LogP6.41
Rot. Bonds4

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

N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide (PubChem CID 87168034) has the molecular formula C20H16BrCl2F3N2O and a molecular weight of 508.17 g/mol. Its IUPAC name is N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide
PubChem CID87168034
Molecular FormulaC20H16BrCl2F3N2O
Molecular Weight508.17 g/mol
Exact Mass505.98
IUPAC NameN-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br
InChIInChI=1S/C20H16BrCl2F3N2O/c1-11(29)27-9-13-3-2-12(4-17(13)21)18-8-19(10-28-18,20(24,25)26)14-5-15(22)7-16(23)6-14/h2-7,10,18H,8-9H2,1H3,(H,27,29)
InChIKeyTUGCCOXWLYLNOB-UHFFFAOYSA-N
XLogP6.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.17
LogP ≤ 56.41
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
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-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide
CID 87167167
N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]-1-phenylmethanamine
CID 87167288
1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine
CID 87167414
N-[[2-bromo-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]cyclopropanecarboxamide
CID 87568936
N-[[2-chloro-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]propanamide
CID 140132596
N-[[2-bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]acetamide
CID 140214666

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide (CID 87168034) is N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide?
The InChIKey is TUGCCOXWLYLNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2F3N2O/c1-11(29)27-9-13-3-2-12(4-17(13)21)18-8-19(10-28-18,20(24,25)26)14-5-15(22)7-16(23)6-14/h2-7,10,18H,8-9H2,1H3,(H,27,29).
What are the key properties of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide?
N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide has a molecular weight of 508.17 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 87168034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).