N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide

C18H17BrF3NO4 — CID 1257616

IUPACN-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide
SMILESCOc1cc(Br)c(CN(CCc2ccc(O)cc2)C(=O)C(F)(F)F)cc1O
InChIInChI=1S/C18H17BrF3NO4/c1-27-16-9-14(19)12(8-15(16)25)10-23(17(26)18(20,21)22)7-6-11-2-4-13(24)5-3-11/h2-5,8-9,24-25H,6-7,10H2,1H3
InChIKeyFTBAMUNKXQYUAE-UHFFFAOYSA-N
MW448.24 g/mol
LogP4.00
Rot. Bonds6

About N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide

N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide (PubChem CID 1257616) has the molecular formula C18H17BrF3NO4 and a molecular weight of 448.24 g/mol. Its IUPAC name is N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide
PubChem CID1257616
Molecular FormulaC18H17BrF3NO4
Molecular Weight448.24 g/mol
Exact Mass447.03
IUPAC NameN-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide
SMILESCOc1cc(Br)c(CN(CCc2ccc(O)cc2)C(=O)C(F)(F)F)cc1O
InChIInChI=1S/C18H17BrF3NO4/c1-27-16-9-14(19)12(8-15(16)25)10-23(17(26)18(20,21)22)7-6-11-2-4-13(24)5-3-11/h2-5,8-9,24-25H,6-7,10H2,1H3
InChIKeyFTBAMUNKXQYUAE-UHFFFAOYSA-N
XLogP4.00
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.24
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The IUPAC name of N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide (CID 1257616) is N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide.
What is the SMILES notation for N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The canonical SMILES for N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide is COc1cc(Br)c(CN(CCc2ccc(O)cc2)C(=O)C(F)(F)F)cc1O.
What is the InChIKey of N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
The InChIKey is FTBAMUNKXQYUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO4/c1-27-16-9-14(19)12(8-15(16)25)10-23(17(26)18(20,21)22)7-6-11-2-4-13(24)5-3-11/h2-5,8-9,24-25H,6-7,10H2,1H3.
What are the key properties of N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide?
N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide has a molecular weight of 448.24 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]-2,2,2-trifluoro-N-[2-(4-hydroxyphenyl)ethyl]acetamide is sourced from PubChem (CID 1257616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).