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

C20H18ClF4NO3 — CID 2338918

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18ClF4NO3/c1-11(2)18(26-16-8-5-13(9-15(16)21)20(23,24)25)19(28)29-10-17(27)12-3-6-14(22)7-4-12/h3-9,11,18,26H,10H2,1-2H3/t18-/m0/s1
InChIKeyXVDBJMLBXUNMPI-SFHVURJKSA-N
MW431.81 g/mol
LogP5.36
Rot. Bonds7

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

[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 2338918) has the molecular formula C20H18ClF4NO3 and a molecular weight of 431.81 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID2338918
Molecular FormulaC20H18ClF4NO3
Molecular Weight431.81 g/mol
Exact Mass431.09
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18ClF4NO3/c1-11(2)18(26-16-8-5-13(9-15(16)21)20(23,24)25)19(28)29-10-17(27)12-3-6-14(22)7-4-12/h3-9,11,18,26H,10H2,1-2H3/t18-/m0/s1
InChIKeyXVDBJMLBXUNMPI-SFHVURJKSA-N
XLogP5.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.81
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 2338918) is [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is XVDBJMLBXUNMPI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClF4NO3/c1-11(2)18(26-16-8-5-13(9-15(16)21)20(23,24)25)19(28)29-10-17(27)12-3-6-14(22)7-4-12/h3-9,11,18,26H,10H2,1-2H3/t18-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 431.81 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 2338918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).