N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride

C18H17ClF3NO4 — CID 87458790

IUPACN-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride
SMILESCC(=O)c1ccc(OCc2cccc(CNC=O)c2)c(C(F)(F)F)c1O.Cl
InChIInChI=1S/C18H16F3NO4.ClH/c1-11(24)14-5-6-15(16(17(14)25)18(19,20)21)26-9-13-4-2-3-12(7-13)8-22-10-23;/h2-7,10,25H,8-9H2,1H3,(H,22,23);1H
InChIKeyMHWGBULPTKAZAD-UHFFFAOYSA-N
MW403.78 g/mol
LogP3.86
Rot. Bonds7

About N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride

N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride (PubChem CID 87458790) has the molecular formula C18H17ClF3NO4 and a molecular weight of 403.78 g/mol. Its IUPAC name is N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride.

Molecular Properties

Compound NameN-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride
PubChem CID87458790
Molecular FormulaC18H17ClF3NO4
Molecular Weight403.78 g/mol
Exact Mass403.08
IUPAC NameN-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride
SMILESCC(=O)c1ccc(OCc2cccc(CNC=O)c2)c(C(F)(F)F)c1O.Cl
InChIInChI=1S/C18H16F3NO4.ClH/c1-11(24)14-5-6-15(16(17(14)25)18(19,20)21)26-9-13-4-2-3-12(7-13)8-22-10-23;/h2-7,10,25H,8-9H2,1H3,(H,22,23);1H
InChIKeyMHWGBULPTKAZAD-UHFFFAOYSA-N
XLogP3.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
CID 143234157
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
1-[5-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]ethanone
CID 78906404
1-[3-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanone
CID 161096895
[4-[[4-(2-cyclopentylacetyl)-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methylcarbamic acid
CID 151539738
N-[[3-(4-hydroxyphenyl)phenyl]methyl]formamide
CID 144526054
[4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid
CID 151606628
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 91864276
[2-fluoro-4-[[4-[(3-fluoro-4-methoxyphenyl)methoxy]-2,3-bis(trifluoromethyl)phenoxy]methyl]phenoxy]methyl prop-2-enoate;methyl prop-2-enoate
CID 90962691
1-[2-[(3-chlorophenyl)methoxy]-4-methylphenyl]ethanone
CID 60701262
5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde
CID 143234066

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride?
The IUPAC name of N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride (CID 87458790) is N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride.
What is the SMILES notation for N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride?
The canonical SMILES for N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride is CC(=O)c1ccc(OCc2cccc(CNC=O)c2)c(C(F)(F)F)c1O.Cl.
What is the InChIKey of N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride?
The InChIKey is MHWGBULPTKAZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4.ClH/c1-11(24)14-5-6-15(16(17(14)25)18(19,20)21)26-9-13-4-2-3-12(7-13)8-22-10-23;/h2-7,10,25H,8-9H2,1H3,(H,22,23);1H.
What are the key properties of N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride?
N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride has a molecular weight of 403.78 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride is sourced from PubChem (CID 87458790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).