3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide

C20H22F3NO5 — CID 49090041

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
SMILESCOc1ccc(CCC(=O)NCC(O)c2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C20H22F3NO5/c1-27-17-9-3-13(11-18(17)28-2)4-10-19(26)24-12-16(25)14-5-7-15(8-6-14)29-20(21,22)23/h3,5-9,11,16,25H,4,10,12H2,1-2H3,(H,24,26)
InChIKeyYQINIRVBYQHFTD-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.38
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide

3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide (PubChem CID 49090041) has the molecular formula C20H22F3NO5 and a molecular weight of 413.39 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
PubChem CID49090041
Molecular FormulaC20H22F3NO5
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide
SMILESCOc1ccc(CCC(=O)NCC(O)c2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C20H22F3NO5/c1-27-17-9-3-13(11-18(17)28-2)4-10-19(26)24-12-16(25)14-5-7-15(8-6-14)29-20(21,22)23/h3,5-9,11,16,25H,4,10,12H2,1-2H3,(H,24,26)
InChIKeyYQINIRVBYQHFTD-UHFFFAOYSA-N
XLogP3.38
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 34322367
2-(4-bromophenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 49089872
1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 53415502
3-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55512022
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-(4-ethoxyphenyl)acetamide
CID 72717724
3-(3-chloro-4-methoxyphenyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103723354
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide
CID 597490
2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide
CID 47005175
3-(3,4-dimethoxyphenyl)-N-[(2,5-dimethoxyphenyl)methyl]propanamide
CID 33109851
3-(3,4-dimethoxyphenyl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 33155420
3-(4-ethylphenyl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]propanamide
CID 110888819
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8584003

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide (CID 49090041) is 3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide is COc1ccc(CCC(=O)NCC(O)c2ccc(OC(F)(F)F)cc2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide?
The InChIKey is YQINIRVBYQHFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO5/c1-27-17-9-3-13(11-18(17)28-2)4-10-19(26)24-12-16(25)14-5-7-15(8-6-14)29-20(21,22)23/h3,5-9,11,16,25H,4,10,12H2,1-2H3,(H,24,26).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide?
3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide has a molecular weight of 413.39 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide is sourced from PubChem (CID 49090041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).