[(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate

C23H28F3NO4 — CID 135372229

IUPAC[(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1cccc(CCc2ccccc2O[C@@H](CC(C)OC(=O)C(F)(F)F)N(C)C)c1
InChIInChI=1S/C23H28F3NO4/c1-16(30-22(28)23(24,25)26)14-21(27(2)3)31-20-11-6-5-9-18(20)13-12-17-8-7-10-19(15-17)29-4/h5-11,15-16,21H,12-14H2,1-4H3/t16?,21-/m0/s1
InChIKeyOCTBVCUGBXFKPD-MRNPHLECSA-N
MW439.47 g/mol
LogP4.63
Rot. Bonds10

About [(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate

[(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 135372229) has the molecular formula C23H28F3NO4 and a molecular weight of 439.47 g/mol. Its IUPAC name is [(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate
PubChem CID135372229
Molecular FormulaC23H28F3NO4
Molecular Weight439.47 g/mol
Exact Mass439.20
IUPAC Name[(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate
SMILESCOc1cccc(CCc2ccccc2O[C@@H](CC(C)OC(=O)C(F)(F)F)N(C)C)c1
InChIInChI=1S/C23H28F3NO4/c1-16(30-22(28)23(24,25)26)14-21(27(2)3)31-20-11-6-5-9-18(20)13-12-17-8-7-10-19(15-17)29-4/h5-11,15-16,21H,12-14H2,1-4H3/t16?,21-/m0/s1
InChIKeyOCTBVCUGBXFKPD-MRNPHLECSA-N
XLogP4.63
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]-3-methoxy-N,N-dimethylbutan-1-amine
CID 175806278
[1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-oxopropyl] 2-acetyloxybenzoate
CID 134295825
4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717276
4-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
CID 138717274
(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
CID 134296045
1,1,1-trifluoro-3-(3-methoxyphenyl)propan-2-one
CID 24726859
2-hydroxybenzoic acid;3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 134285054
4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
CID 169437800
N-[(3-methoxyphenyl)methyl]-N'-[(2-propan-2-yloxyphenyl)methyl]oxamide
CID 125144909
1-O-[(2R)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl] 4-O-(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanedioate
CID 153457180
3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyridine
CID 11973926
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate (CID 135372229) is [(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate is COc1cccc(CCc2ccccc2O[C@@H](CC(C)OC(=O)C(F)(F)F)N(C)C)c1.
What is the InChIKey of [(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is OCTBVCUGBXFKPD-MRNPHLECSA-N. The full InChI is InChI=1S/C23H28F3NO4/c1-16(30-22(28)23(24,25)26)14-21(27(2)3)31-20-11-6-5-9-18(20)13-12-17-8-7-10-19(15-17)29-4/h5-11,15-16,21H,12-14H2,1-4H3/t16?,21-/m0/s1.
What are the key properties of [(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate?
[(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 439.47 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(dimethylamino)-4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 135372229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).