N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide

C23H28F3NO3 — CID 154346421

IUPACN-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCN(Cc1cc(C(F)(F)F)c(CC(C)(C)O)cc1-c1ccccc1OC)C(C)=O
InChIInChI=1S/C23H28F3NO3/c1-6-27(15(2)28)14-17-12-20(23(24,25)26)16(13-22(3,4)29)11-19(17)18-9-7-8-10-21(18)30-5/h7-12,29H,6,13-14H2,1-5H3
InChIKeyYBARPIUWPXPYKZ-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.06
Rot. Bonds7

About N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide

N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 154346421) has the molecular formula C23H28F3NO3 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID154346421
Molecular FormulaC23H28F3NO3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC NameN-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCN(Cc1cc(C(F)(F)F)c(CC(C)(C)O)cc1-c1ccccc1OC)C(C)=O
InChIInChI=1S/C23H28F3NO3/c1-6-27(15(2)28)14-17-12-20(23(24,25)26)16(13-22(3,4)29)11-19(17)18-9-7-8-10-21(18)30-5/h7-12,29H,6,13-14H2,1-5H3
InChIKeyYBARPIUWPXPYKZ-UHFFFAOYSA-N
XLogP5.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide (CID 154346421) is N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide is CCN(Cc1cc(C(F)(F)F)c(CC(C)(C)O)cc1-c1ccccc1OC)C(C)=O.
What is the InChIKey of N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is YBARPIUWPXPYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3/c1-6-27(15(2)28)14-17-12-20(23(24,25)26)16(13-22(3,4)29)11-19(17)18-9-7-8-10-21(18)30-5/h7-12,29H,6,13-14H2,1-5H3.
What are the key properties of N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide?
N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 423.48 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 154346421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).