[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C17H13ClF3NO4S — CID 2431164

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H13ClF3NO4S/c18-11-4-3-10(17(19,20)21)8-12(11)22-15(24)9-26-16(25)6-5-13(23)14-2-1-7-27-14/h1-4,7-8H,5-6,9H2,(H,22,24)
InChIKeyNDGNIINGKJVFNP-UHFFFAOYSA-N
MW419.81 g/mol
LogP4.57
Rot. Bonds7

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2431164) has the molecular formula C17H13ClF3NO4S and a molecular weight of 419.81 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2431164
Molecular FormulaC17H13ClF3NO4S
Molecular Weight419.81 g/mol
Exact Mass419.02
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H13ClF3NO4S/c18-11-4-3-10(17(19,20)21)8-12(11)22-15(24)9-26-16(25)6-5-13(23)14-2-1-7-27-14/h1-4,7-8H,5-6,9H2,(H,22,24)
InChIKeyNDGNIINGKJVFNP-UHFFFAOYSA-N
XLogP4.57
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.81
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Oxo-2-(thiophen-2-yl)ethyl 2-[(2-chlorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2933627
[2-(3-Fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7799486
[2-(2-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-(4-Fluoroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2352657
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2371374
[2-(3-Acetylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2089610
[2-(2,5-Dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2431169
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2430397
[2-(4-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2428733
[2-(3,4-Dimethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3961030
[1-(4-Ethylanilino)-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3975076
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 2357452

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 2431164) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(COC(=O)CCC(=O)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is NDGNIINGKJVFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO4S/c18-11-4-3-10(17(19,20)21)8-12(11)22-15(24)9-26-16(25)6-5-13(23)14-2-1-7-27-14/h1-4,7-8H,5-6,9H2,(H,22,24).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 419.81 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2431164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).