6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane

C26H32BrF3N2O — CID 164875847

IUPAC6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane
SMILESCC.CC.COc1ccc(CN(Cc2ccc(C)cc2)c2ccc(C(F)(F)F)c(Br)n2)cc1
InChIInChI=1S/C22H20BrF3N2O.2C2H6/c1-15-3-5-16(6-4-15)13-28(14-17-7-9-18(29-2)10-8-17)20-12-11-19(21(23)27-20)22(24,25)26;2*1-2/h3-12H,13-14H2,1-2H3;2*1-2H3
InChIKeyQAUYFMPOYNMCIM-UHFFFAOYSA-N
MW525.45 g/mol
LogP8.44
Rot. Bonds6

About 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane

6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane (PubChem CID 164875847) has the molecular formula C26H32BrF3N2O and a molecular weight of 525.45 g/mol. Its IUPAC name is 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane.

Molecular Properties

Compound Name6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane
PubChem CID164875847
Molecular FormulaC26H32BrF3N2O
Molecular Weight525.45 g/mol
Exact Mass524.17
IUPAC Name6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane
SMILESCC.CC.COc1ccc(CN(Cc2ccc(C)cc2)c2ccc(C(F)(F)F)c(Br)n2)cc1
InChIInChI=1S/C22H20BrF3N2O.2C2H6/c1-15-3-5-16(6-4-15)13-28(14-17-7-9-18(29-2)10-8-17)20-12-11-19(21(23)27-20)22(24,25)26;2*1-2/h3-12H,13-14H2,1-2H3;2*1-2H3
InChIKeyQAUYFMPOYNMCIM-UHFFFAOYSA-N
XLogP8.44
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane?
The IUPAC name of 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane (CID 164875847) is 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane.
What is the SMILES notation for 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane?
The canonical SMILES for 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane is CC.CC.COc1ccc(CN(Cc2ccc(C)cc2)c2ccc(C(F)(F)F)c(Br)n2)cc1.
What is the InChIKey of 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane?
The InChIKey is QAUYFMPOYNMCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N2O.2C2H6/c1-15-3-5-16(6-4-15)13-28(14-17-7-9-18(29-2)10-8-17)20-12-11-19(21(23)27-20)22(24,25)26;2*1-2/h3-12H,13-14H2,1-2H3;2*1-2H3.
What are the key properties of 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane?
6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane has a molecular weight of 525.45 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine;ethane is sourced from PubChem (CID 164875847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).