[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C21H19ClF3N3O3 — CID 2100028

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H19ClF3N3O3/c1-12(2)19(28-17-8-5-14(9-16(17)22)21(23,24)25)20(30)31-11-18(29)27-15-6-3-13(10-26)4-7-15/h3-9,12,19,28H,11H2,1-2H3,(H,27,29)/t19-/m1/s1
InChIKeyASDQTESJERTGNO-LJQANCHMSA-N
MW453.85 g/mol
LogP4.85
Rot. Bonds7

About [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 2100028) has the molecular formula C21H19ClF3N3O3 and a molecular weight of 453.85 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID2100028
Molecular FormulaC21H19ClF3N3O3
Molecular Weight453.85 g/mol
Exact Mass453.11
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H19ClF3N3O3/c1-12(2)19(28-17-8-5-14(9-16(17)22)21(23,24)25)20(30)31-11-18(29)27-15-6-3-13(10-26)4-7-15/h3-9,12,19,28H,11H2,1-2H3,(H,27,29)/t19-/m1/s1
InChIKeyASDQTESJERTGNO-LJQANCHMSA-N
XLogP4.85
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 2100028) is [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is ASDQTESJERTGNO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3/c1-12(2)19(28-17-8-5-14(9-16(17)22)21(23,24)25)20(30)31-11-18(29)27-15-6-3-13(10-26)4-7-15/h3-9,12,19,28H,11H2,1-2H3,(H,27,29)/t19-/m1/s1.
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
[2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 453.85 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 2100028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).