2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride

C28H27BrClF3N2O — CID 154613346

IUPAC2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C28H26BrF3N2O.ClH/c1-33(2)17-18-35-19-20-7-9-21(10-8-20)25-15-16-26(22-11-13-23(29)14-12-22)34(25)27-6-4-3-5-24(27)28(30,31)32;/h3-16H,17-19H2,1-2H3;1H
InChIKeyDOOHCQREJGWIAQ-UHFFFAOYSA-N
MW579.89 g/mol
LogP8.09
Rot. Bonds8

About 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride

2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride (PubChem CID 154613346) has the molecular formula C28H27BrClF3N2O and a molecular weight of 579.89 g/mol. Its IUPAC name is 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride
PubChem CID154613346
Molecular FormulaC28H27BrClF3N2O
Molecular Weight579.89 g/mol
Exact Mass578.09
IUPAC Name2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCOCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.Cl
InChIInChI=1S/C28H26BrF3N2O.ClH/c1-33(2)17-18-35-19-20-7-9-21(10-8-20)25-15-16-26(22-11-13-23(29)14-12-22)34(25)27-6-4-3-5-24(27)28(30,31)32;/h3-16H,17-19H2,1-2H3;1H
InChIKeyDOOHCQREJGWIAQ-UHFFFAOYSA-N
XLogP8.09
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.89
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride (CID 154613346) is 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride is CN(C)CCOCc1ccc(-c2ccc(-c3ccc(Br)cc3)n2-c2ccccc2C(F)(F)F)cc1.Cl.
What is the InChIKey of 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is DOOHCQREJGWIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrF3N2O.ClH/c1-33(2)17-18-35-19-20-7-9-21(10-8-20)25-15-16-26(22-11-13-23(29)14-12-22)34(25)27-6-4-3-5-24(27)28(30,31)32;/h3-16H,17-19H2,1-2H3;1H.
What are the key properties of 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride?
2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 579.89 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(4-bromophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]methoxy]-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 154613346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).