2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide

C27H29F3N2O2 — CID 23544126

IUPAC2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide
SMILESO=C(NCCCCc1ccc(C(F)(F)F)cc1)c1ccccc1CNCCc1ccc(O)cc1
InChIInChI=1S/C27H29F3N2O2/c28-27(29,30)23-12-8-20(9-13-23)5-3-4-17-32-26(34)25-7-2-1-6-22(25)19-31-18-16-21-10-14-24(33)15-11-21/h1-2,6-15,31,33H,3-5,16-19H2,(H,32,34)
InChIKeyYXXCUQZRVGNUMB-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.50
Rot. Bonds11

About 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide

2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide (PubChem CID 23544126) has the molecular formula C27H29F3N2O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide.

Molecular Properties

Compound Name2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide
PubChem CID23544126
Molecular FormulaC27H29F3N2O2
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide
SMILESO=C(NCCCCc1ccc(C(F)(F)F)cc1)c1ccccc1CNCCc1ccc(O)cc1
InChIInChI=1S/C27H29F3N2O2/c28-27(29,30)23-12-8-20(9-13-23)5-3-4-17-32-26(34)25-7-2-1-6-22(25)19-31-18-16-21-10-14-24(33)15-11-21/h1-2,6-15,31,33H,3-5,16-19H2,(H,32,34)
InChIKeyYXXCUQZRVGNUMB-UHFFFAOYSA-N
XLogP5.50
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.50
H-Bond Donors ≤ 53
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-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide?
The IUPAC name of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide (CID 23544126) is 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide.
What is the SMILES notation for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide?
The canonical SMILES for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide is O=C(NCCCCc1ccc(C(F)(F)F)cc1)c1ccccc1CNCCc1ccc(O)cc1.
What is the InChIKey of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide?
The InChIKey is YXXCUQZRVGNUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O2/c28-27(29,30)23-12-8-20(9-13-23)5-3-4-17-32-26(34)25-7-2-1-6-22(25)19-31-18-16-21-10-14-24(33)15-11-21/h1-2,6-15,31,33H,3-5,16-19H2,(H,32,34).
What are the key properties of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide?
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide has a molecular weight of 470.54 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethyl)phenyl]butyl]benzamide is sourced from PubChem (CID 23544126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).