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

C25H18BrCl2F3N2O — CID 87167167

IUPACN-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br)c1ccccc1
InChIInChI=1S/C25H18BrCl2F3N2O/c26-21-8-16(6-7-17(21)13-32-23(34)15-4-2-1-3-5-15)22-12-24(14-33-22,25(29,30)31)18-9-19(27)11-20(28)10-18/h1-11,14,22H,12-13H2,(H,32,34)
InChIKeyHHXICWWMHJMOEE-UHFFFAOYSA-N
MW570.24 g/mol
LogP7.70
Rot. Bonds5

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

N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide (PubChem CID 87167167) has the molecular formula C25H18BrCl2F3N2O and a molecular weight of 570.24 g/mol. Its IUPAC name is N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide
PubChem CID87167167
Molecular FormulaC25H18BrCl2F3N2O
Molecular Weight570.24 g/mol
Exact Mass567.99
IUPAC NameN-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br)c1ccccc1
InChIInChI=1S/C25H18BrCl2F3N2O/c26-21-8-16(6-7-17(21)13-32-23(34)15-4-2-1-3-5-15)22-12-24(14-33-22,25(29,30)31)18-9-19(27)11-20(28)10-18/h1-11,14,22H,12-13H2,(H,32,34)
InChIKeyHHXICWWMHJMOEE-UHFFFAOYSA-N
XLogP7.70
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.24
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]benzamide?
The IUPAC name of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide (CID 87167167) is N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide is O=C(NCc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br)c1ccccc1.
What is the InChIKey of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide?
The InChIKey is HHXICWWMHJMOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl2F3N2O/c26-21-8-16(6-7-17(21)13-32-23(34)15-4-2-1-3-5-15)22-12-24(14-33-22,25(29,30)31)18-9-19(27)11-20(28)10-18/h1-11,14,22H,12-13H2,(H,32,34).
What are the key properties of N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide?
N-[[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide has a molecular weight of 570.24 g/mol, XLogP of 7.70, 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-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 87167167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).