1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone

C29H28F3NO4 — CID 144950027

IUPAC1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone
SMILESCOc1cccc([C@@H](C)NCCOc2cc(-c3ccc4oc(C(C)=O)c(C)c4c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H28F3NO4/c1-17-26-15-21(8-9-27(26)37-28(17)19(3)34)22-12-23(29(30,31)32)16-25(14-22)36-11-10-33-18(2)20-6-5-7-24(13-20)35-4/h5-9,12-16,18,33H,10-11H2,1-4H3/t18-/m1/s1
InChIKeySBVDBLRCCFRXLD-GOSISDBHSA-N
MW511.54 g/mol
LogP7.37
Rot. Bonds9

About 1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone

1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone (PubChem CID 144950027) has the molecular formula C29H28F3NO4 and a molecular weight of 511.54 g/mol. Its IUPAC name is 1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone
PubChem CID144950027
Molecular FormulaC29H28F3NO4
Molecular Weight511.54 g/mol
Exact Mass511.20
IUPAC Name1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone
SMILESCOc1cccc([C@@H](C)NCCOc2cc(-c3ccc4oc(C(C)=O)c(C)c4c3)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H28F3NO4/c1-17-26-15-21(8-9-27(26)37-28(17)19(3)34)22-12-23(29(30,31)32)16-25(14-22)36-11-10-33-18(2)20-6-5-7-24(13-20)35-4/h5-9,12-16,18,33H,10-11H2,1-4H3/t18-/m1/s1
InChIKeySBVDBLRCCFRXLD-GOSISDBHSA-N
XLogP7.37
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(2,3-dimethyl-1-benzofuran-5-yl)-5-(trifluoromethyl)phenoxy]ethyl]-1-(3-methoxyphenyl)ethanamine
CID 123860631
6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid
CID 123178794
3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid
CID 123854166
3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 123951870
2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid
CID 123375715
1-(3-fluoro-5-methoxyphenyl)-N-[2-[3-quinolin-6-yl-5-(trifluoromethyl)phenoxy]ethyl]ethanamine
CID 118471757
(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955
2-[1-(3-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210619
N-tert-butyl-3-[1-(3-methoxyphenyl)ethylamino]propanamide
CID 115676858
3-[3-(methylcarbamoyl)-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-5-(trifluoromethyl)benzoic acid
CID 123302696
N-[(1R)-1-(3-chlorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8700752
3-[1-(3-methoxyphenyl)ethylamino]-N,N-dimethylpropanamide
CID 54934760

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone?
The IUPAC name of 1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone (CID 144950027) is 1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone is COc1cccc([C@@H](C)NCCOc2cc(-c3ccc4oc(C(C)=O)c(C)c4c3)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone?
The InChIKey is SBVDBLRCCFRXLD-GOSISDBHSA-N. The full InChI is InChI=1S/C29H28F3NO4/c1-17-26-15-21(8-9-27(26)37-28(17)19(3)34)22-12-23(29(30,31)32)16-25(14-22)36-11-10-33-18(2)20-6-5-7-24(13-20)35-4/h5-9,12-16,18,33H,10-11H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone?
1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone has a molecular weight of 511.54 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 144950027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).