N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide

C22H23F3N2O3 — CID 162535335

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide
SMILESCCOc1cccc(CCCCCO)c1C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O3/c1-2-30-19-9-6-8-15(7-4-3-5-12-28)20(19)21(29)27-17-11-10-16(14-26)18(13-17)22(23,24)25/h6,8-11,13,28H,2-5,7,12H2,1H3,(H,27,29)
InChIKeyXZYRSNBRIJZNDL-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.93
Rot. Bonds9

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide (PubChem CID 162535335) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide
PubChem CID162535335
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide
SMILESCCOc1cccc(CCCCCO)c1C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N2O3/c1-2-30-19-9-6-8-15(7-4-3-5-12-28)20(19)21(29)27-17-11-10-16(14-26)18(13-17)22(23,24)25/h6,8-11,13,28H,2-5,7,12H2,1H3,(H,27,29)
InChIKeyXZYRSNBRIJZNDL-UHFFFAOYSA-N
XLogP4.93
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-hydroxybenzamide
CID 162535336
2-[3-(dimethylamino)propyl]-6-ethoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 154678647
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
N-(3-cyano-4-ethoxyphenyl)-2,2,2-trifluoroacetamide
CID 100750476
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-[4-(3-hydroxypropyl)naphthalen-1-yl]sulfonyl-2-methylpropanamide
CID 24768061
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 65483573
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 729859
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide (CID 162535335) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide is CCOc1cccc(CCCCCO)c1C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide?
The InChIKey is XZYRSNBRIJZNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-2-30-19-9-6-8-15(7-4-3-5-12-28)20(19)21(29)27-17-11-10-16(14-26)18(13-17)22(23,24)25/h6,8-11,13,28H,2-5,7,12H2,1H3,(H,27,29).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide has a molecular weight of 420.43 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-(5-hydroxypentyl)benzamide is sourced from PubChem (CID 162535335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).