[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate

C19H18F3NO5 — CID 50929520

IUPAC[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H18F3NO5/c1-26-15-7-13(8-16(9-15)27-2)18(25)28-11-17(24)23-10-12-3-5-14(6-4-12)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyHGGFVDWMQGXNPV-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.20
Rot. Bonds7

About [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate

[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate (PubChem CID 50929520) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
PubChem CID50929520
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)NCc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H18F3NO5/c1-26-15-7-13(8-16(9-15)27-2)18(25)28-11-17(24)23-10-12-3-5-14(6-4-12)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyHGGFVDWMQGXNPV-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-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 2,4-dimethoxybenzoate
CID 50929549
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate
CID 50929593
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525993
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 50929518
[2-[(4-ethylphenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860529
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690230
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853982
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 50929609
2-[4-(trifluoromethyl)phenoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 55772582
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563668

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate (CID 50929520) is [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)NCc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate?
The InChIKey is HGGFVDWMQGXNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-26-15-7-13(8-16(9-15)27-2)18(25)28-11-17(24)23-10-12-3-5-14(6-4-12)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24).
What are the key properties of [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate?
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate 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-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 50929520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).