N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide

C21H22F3NO4 — CID 16758985

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide
SMILESCOc1ccc(/C=C/N(CCc2ccc(OC)c(OC)c2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-27-17-7-4-15(5-8-17)10-12-25(20(26)21(22,23)24)13-11-16-6-9-18(28-2)19(14-16)29-3/h4-10,12,14H,11,13H2,1-3H3/b12-10+
InChIKeyXLTQABBTJPHYKC-ZRDIBKRKSA-N
MW409.40 g/mol
LogP4.32
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide (PubChem CID 16758985) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide
PubChem CID16758985
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide
SMILESCOc1ccc(/C=C/N(CCc2ccc(OC)c(OC)c2)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-27-17-7-4-15(5-8-17)10-12-25(20(26)21(22,23)24)13-11-16-6-9-18(28-2)19(14-16)29-3/h4-10,12,14H,11,13H2,1-3H3/b12-10+
InChIKeyXLTQABBTJPHYKC-ZRDIBKRKSA-N
XLogP4.32
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide (CID 16758985) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide is COc1ccc(/C=C/N(CCc2ccc(OC)c(OC)c2)C(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide?
The InChIKey is XLTQABBTJPHYKC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-27-17-7-4-15(5-8-17)10-12-25(20(26)21(22,23)24)13-11-16-6-9-18(28-2)19(14-16)29-3/h4-10,12,14H,11,13H2,1-3H3/b12-10+.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide has a molecular weight of 409.40 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2,2,2-trifluoro-N-[(E)-2-(4-methoxyphenyl)ethenyl]acetamide is sourced from PubChem (CID 16758985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).