[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate

C19H18F3NO5 — CID 2504270

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C19H18F3NO5/c1-26-15-7-6-12(8-16(15)27-2)10-23-17(24)11-28-18(25)13-4-3-5-14(9-13)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyOBHUERGZNAGXCD-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.20
Rot. Bonds7

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 2504270) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID2504270
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCOc1ccc(CNC(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C19H18F3NO5/c1-26-15-7-6-12(8-16(15)27-2)10-23-17(24)11-28-18(25)13-4-3-5-14(9-13)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyOBHUERGZNAGXCD-UHFFFAOYSA-N
XLogP3.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523020
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 50929609
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 9014536
2-[3,5-bis(trifluoromethyl)phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 16526066
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566071
2-(2-methoxy-4-prop-2-enylphenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 18084109
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064778
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653
2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052353
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
CID 50929520
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate
CID 50929593
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-chlorobenzoate
CID 46860400

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 2504270) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate is COc1ccc(CNC(=O)COC(=O)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is OBHUERGZNAGXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-26-15-7-6-12(8-16(15)27-2)10-23-17(24)11-28-18(25)13-4-3-5-14(9-13)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24).
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 397.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2504270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).