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

C19H18F3NO3 — CID 50929593

IUPAC[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C19H18F3NO3/c1-12-3-6-15(9-13(12)2)18(25)26-11-17(24)23-10-14-4-7-16(8-5-14)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyWZRXNFKRCRUECT-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.80
Rot. Bonds5

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

[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate (PubChem CID 50929593) has the molecular formula C19H18F3NO3 and a molecular weight of 365.35 g/mol. Its IUPAC name is [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate
PubChem CID50929593
Molecular FormulaC19H18F3NO3
Molecular Weight365.35 g/mol
Exact Mass365.12
IUPAC Name[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCc2ccc(C(F)(F)F)cc2)cc1C
InChIInChI=1S/C19H18F3NO3/c1-12-3-6-15(9-13(12)2)18(25)26-11-17(24)23-10-14-4-7-16(8-5-14)19(20,21)22/h3-9H,10-11H2,1-2H3,(H,23,24)
InChIKeyWZRXNFKRCRUECT-UHFFFAOYSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563668
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,5-dimethoxybenzoate
CID 50929520
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 46860564
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525993
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 50929609
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 2,4-dimethoxybenzoate
CID 50929549
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methyl-3-sulfamoylbenzoate
CID 25434009
[2-(2-methylpropylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563396
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate
CID 46860424

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate (CID 50929593) is [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NCc2ccc(C(F)(F)F)cc2)cc1C.
What is the InChIKey of [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate?
The InChIKey is WZRXNFKRCRUECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3/c1-12-3-6-15(9-13(12)2)18(25)26-11-17(24)23-10-14-4-7-16(8-5-14)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] 3,4-dimethylbenzoate?
[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate has a molecular weight of 365.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 50929593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).