2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide

C17H16F3NO3 — CID 86789930

IUPAC2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide
SMILESCN(C(=O)c1cc(F)c(F)c(O)c1F)C(CCO)c1ccccc1
InChIInChI=1S/C17H16F3NO3/c1-21(13(7-8-22)10-5-3-2-4-6-10)17(24)11-9-12(18)15(20)16(23)14(11)19/h2-6,9,13,22-23H,7-8H2,1H3
InChIKeyUMCYIWOFUQHSKC-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.01
Rot. Bonds5

About 2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide

2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide (PubChem CID 86789930) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide.

Molecular Properties

Compound Name2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide
PubChem CID86789930
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide
SMILESCN(C(=O)c1cc(F)c(F)c(O)c1F)C(CCO)c1ccccc1
InChIInChI=1S/C17H16F3NO3/c1-21(13(7-8-22)10-5-3-2-4-6-10)17(24)11-9-12(18)15(20)16(23)14(11)19/h2-6,9,13,22-23H,7-8H2,1H3
InChIKeyUMCYIWOFUQHSKC-UHFFFAOYSA-N
XLogP3.01
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N,4-dimethylbenzamide
CID 86785053
2,4,5-trifluoro-3-hydroxy-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 99854560
N-[(1R)-3-hydroxy-1-phenylpropyl]-N-methyl-2-(methylamino)-1,3-thiazole-4-carboxamide
CID 97347114
N-(3-hydroxy-1-phenylpropyl)-3-(methoxymethyl)-N-methylthiophene-2-carboxamide
CID 110007853
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)-N-propylbenzamide
CID 61425303
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
CID 76987520
N-(3-aminophenyl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
CID 61297683
2,4,5-trifluoro-3-hydroxy-N-(1-hydroxypentan-3-yl)benzamide
CID 104580624
2,4,5-trifluoro-3-hydroxy-N-(2-hydroxyethyl)benzamide
CID 43501008
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589
5-amino-2-fluoro-N-methyl-N-(1-phenylethyl)benzamide
CID 61111567
3-[(3-hydroxy-1-phenylpropyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50877614

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide?
The IUPAC name of 2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide (CID 86789930) is 2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide.
What is the SMILES notation for 2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide?
The canonical SMILES for 2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide is CN(C(=O)c1cc(F)c(F)c(O)c1F)C(CCO)c1ccccc1.
What is the InChIKey of 2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide?
The InChIKey is UMCYIWOFUQHSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-21(13(7-8-22)10-5-3-2-4-6-10)17(24)11-9-12(18)15(20)16(23)14(11)19/h2-6,9,13,22-23H,7-8H2,1H3.
What are the key properties of 2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide?
2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide has a molecular weight of 339.31 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-3-hydroxy-N-(3-hydroxy-1-phenylpropyl)-N-methylbenzamide is sourced from PubChem (CID 86789930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).