[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C21H20ClF3N2O4 — CID 2397680

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N2O4/c1-12(2)18(27-19(29)13-6-4-3-5-7-13)20(30)31-11-17(28)26-16-9-8-14(22)10-15(16)21(23,24)25/h3-10,12,18H,11H2,1-2H3,(H,26,28)(H,27,29)/t18-/m0/s1
InChIKeyLDUQSFNSQIEFPB-SFHVURJKSA-N
MW456.85 g/mol
LogP4.30
Rot. Bonds7

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2397680) has the molecular formula C21H20ClF3N2O4 and a molecular weight of 456.85 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2397680
Molecular FormulaC21H20ClF3N2O4
Molecular Weight456.85 g/mol
Exact Mass456.11
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N2O4/c1-12(2)18(27-19(29)13-6-4-3-5-7-13)20(30)31-11-17(28)26-16-9-8-14(22)10-15(16)21(23,24)25/h3-10,12,18H,11H2,1-2H3,(H,26,28)(H,27,29)/t18-/m0/s1
InChIKeyLDUQSFNSQIEFPB-SFHVURJKSA-N
XLogP4.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2397680) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is LDUQSFNSQIEFPB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClF3N2O4/c1-12(2)18(27-19(29)13-6-4-3-5-7-13)20(30)31-11-17(28)26-16-9-8-14(22)10-15(16)21(23,24)25/h3-10,12,18H,11H2,1-2H3,(H,26,28)(H,27,29)/t18-/m0/s1.
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 456.85 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2397680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).