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

C27H29F3N2O3 — CID 23544125

IUPAC2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide
SMILESO=C(NCCCCc1ccc(OC(F)(F)F)cc1)c1ccccc1CNCCc1ccc(O)cc1
InChIInChI=1S/C27H29F3N2O3/c28-27(29,30)35-24-14-10-20(11-15-24)5-3-4-17-32-26(34)25-7-2-1-6-22(25)19-31-18-16-21-8-12-23(33)13-9-21/h1-2,6-15,31,33H,3-5,16-19H2,(H,32,34)
InChIKeyUWGSPSNBAPGJOF-UHFFFAOYSA-N
MW486.53 g/mol
LogP5.38
Rot. Bonds12

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

2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide (PubChem CID 23544125) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide.

Molecular Properties

Compound Name2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide
PubChem CID23544125
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide
SMILESO=C(NCCCCc1ccc(OC(F)(F)F)cc1)c1ccccc1CNCCc1ccc(O)cc1
InChIInChI=1S/C27H29F3N2O3/c28-27(29,30)35-24-14-10-20(11-15-24)5-3-4-17-32-26(34)25-7-2-1-6-22(25)19-31-18-16-21-8-12-23(33)13-9-21/h1-2,6-15,31,33H,3-5,16-19H2,(H,32,34)
InChIKeyUWGSPSNBAPGJOF-UHFFFAOYSA-N
XLogP5.38
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(trifluoromethoxy)phenyl]butyl]benzamide?
The IUPAC name of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide (CID 23544125) is 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide.
What is the SMILES notation for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide?
The canonical SMILES for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide is O=C(NCCCCc1ccc(OC(F)(F)F)cc1)c1ccccc1CNCCc1ccc(O)cc1.
What is the InChIKey of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide?
The InChIKey is UWGSPSNBAPGJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c28-27(29,30)35-24-14-10-20(11-15-24)5-3-4-17-32-26(34)25-7-2-1-6-22(25)19-31-18-16-21-8-12-23(33)13-9-21/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-(trifluoromethoxy)phenyl]butyl]benzamide?
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide has a molecular weight of 486.53 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[4-[4-(trifluoromethoxy)phenyl]butyl]benzamide is sourced from PubChem (CID 23544125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).