[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate

C18H15ClF3NO4 — CID 7838837

IUPAC[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3NO4/c1-10(16(24)23-14-9-13(19)6-7-15(14)26-2)27-17(25)11-4-3-5-12(8-11)18(20,21)22/h3-10H,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyZPUYVWYBSGFZOW-JTQLQIEISA-N
MW401.77 g/mol
LogP4.55
Rot. Bonds5

About [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate (PubChem CID 7838837) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
PubChem CID7838837
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3NO4/c1-10(16(24)23-14-9-13(19)6-7-15(14)26-2)27-17(25)11-4-3-5-12(8-11)18(20,21)22/h3-10H,1-2H3,(H,23,24)/t10-/m0/s1
InChIKeyZPUYVWYBSGFZOW-JTQLQIEISA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860096
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 46822225
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528569
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
CID 55320034
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate (CID 7838837) is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate is COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is ZPUYVWYBSGFZOW-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-10(16(24)23-14-9-13(19)6-7-15(14)26-2)27-17(25)11-4-3-5-12(8-11)18(20,21)22/h3-10H,1-2H3,(H,23,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 401.77 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 7838837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).