3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide

C21H23F4NO3 — CID 91453241

IUPAC3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide
SMILESCOc1ccc(CCC(=O)NC(C)c2ccc(OCC(F)(F)F)cc2C)c(F)c1
InChIInChI=1S/C21H23F4NO3/c1-13-10-17(29-12-21(23,24)25)7-8-18(13)14(2)26-20(27)9-5-15-4-6-16(28-3)11-19(15)22/h4,6-8,10-11,14H,5,9,12H2,1-3H3,(H,26,27)
InChIKeyLERFJIRHFGLXSW-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.89
Rot. Bonds8

About 3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide

3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide (PubChem CID 91453241) has the molecular formula C21H23F4NO3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide
PubChem CID91453241
Molecular FormulaC21H23F4NO3
Molecular Weight413.41 g/mol
Exact Mass413.16
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide
SMILESCOc1ccc(CCC(=O)NC(C)c2ccc(OCC(F)(F)F)cc2C)c(F)c1
InChIInChI=1S/C21H23F4NO3/c1-13-10-17(29-12-21(23,24)25)7-8-18(13)14(2)26-20(27)9-5-15-4-6-16(28-3)11-19(15)22/h4,6-8,10-11,14H,5,9,12H2,1-3H3,(H,26,27)
InChIKeyLERFJIRHFGLXSW-UHFFFAOYSA-N
XLogP4.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide (CID 91453241) is 3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide is COc1ccc(CCC(=O)NC(C)c2ccc(OCC(F)(F)F)cc2C)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide?
The InChIKey is LERFJIRHFGLXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4NO3/c1-13-10-17(29-12-21(23,24)25)7-8-18(13)14(2)26-20(27)9-5-15-4-6-16(28-3)11-19(15)22/h4,6-8,10-11,14H,5,9,12H2,1-3H3,(H,26,27).
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide?
3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide has a molecular weight of 413.41 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-N-[1-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propanamide is sourced from PubChem (CID 91453241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).