[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate

C23H17ClF3NO3 — CID 2427062

IUPAC[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C23H17ClF3NO3/c1-14-10-11-18(13-19(14)24)28-21(29)20(15-6-3-2-4-7-15)31-22(30)16-8-5-9-17(12-16)23(25,26)27/h2-13,20H,1H3,(H,28,29)/t20-/m0/s1
InChIKeyBVIURKXOXQVALD-FQEVSTJZSA-N
MW447.84 g/mol
LogP6.20
Rot. Bonds5

About [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate

[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate (PubChem CID 2427062) has the molecular formula C23H17ClF3NO3 and a molecular weight of 447.84 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
PubChem CID2427062
Molecular FormulaC23H17ClF3NO3
Molecular Weight447.84 g/mol
Exact Mass447.08
IUPAC Name[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C23H17ClF3NO3/c1-14-10-11-18(13-19(14)24)28-21(29)20(15-6-3-2-4-7-15)31-22(30)16-8-5-9-17(12-16)23(25,26)27/h2-13,20H,1H3,(H,28,29)/t20-/m0/s1
InChIKeyBVIURKXOXQVALD-FQEVSTJZSA-N
XLogP6.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[(1R)-2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 4-chlorobenzoate
CID 2360642
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(methylsulfinylmethyl)benzoate
CID 55497579
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[(1R)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083766
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethoxybenzoate
CID 2083767
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 9415903
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 7838955
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
[(1R)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 3-(dimethylsulfamoyl)benzoate
CID 2355172
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789747
[(1S)-2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 4-tert-butylbenzoate
CID 2392218
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate (CID 2427062) is [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate is Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)c2ccccc2)cc1Cl.
What is the InChIKey of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is BVIURKXOXQVALD-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17ClF3NO3/c1-14-10-11-18(13-19(14)24)28-21(29)20(15-6-3-2-4-7-15)31-22(30)16-8-5-9-17(12-16)23(25,26)27/h2-13,20H,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate?
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 447.84 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2427062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).