[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

C23H19F3N2O4S — CID 2385732

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O4S/c24-23(25,26)16-9-4-5-10-17(16)27-20(29)14-32-22(31)18(13-15-7-2-1-3-8-15)28-21(30)19-11-6-12-33-19/h1-12,18H,13-14H2,(H,27,29)(H,28,30)/t18-/m0/s1
InChIKeyIFTZGUSZHRWBAH-SFHVURJKSA-N
MW476.48 g/mol
LogP4.29
Rot. Bonds8

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (PubChem CID 2385732) has the molecular formula C23H19F3N2O4S and a molecular weight of 476.48 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
PubChem CID2385732
Molecular FormulaC23H19F3N2O4S
Molecular Weight476.48 g/mol
Exact Mass476.10
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
SMILESO=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O4S/c24-23(25,26)16-9-4-5-10-17(16)27-20(29)14-32-22(31)18(13-15-7-2-1-3-8-15)28-21(30)19-11-6-12-33-19/h1-12,18H,13-14H2,(H,27,29)(H,28,30)/t18-/m0/s1
InChIKeyIFTZGUSZHRWBAH-SFHVURJKSA-N
XLogP4.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2097635
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2340519
[2-(2,6-dichloroanilino)-2-oxoethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 2358443
[2-(2-Cyanoanilino)-2-oxoethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 2409339
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 2478990
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(4-fluorophenyl)amino]-4-oxo-4-phenylbutanoate
CID 2930750
2-Oxo-2-(thiophen-2-yl)ethyl 2-[(2,5-dimethylphenyl)amino]-4-oxo-4-phenylbutanoate
CID 2931822
Thiophene-2-carboxylic acid [((2-fluoro-phenyl)-{phenyl-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-carbamoyl)-methyl]-amide
CID 3215876
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 4310744
[1-(3-Acetylanilino)-1-oxopropan-2-yl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
CID 5057095
[2-(2-Methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-Oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 24330903

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate (CID 2385732) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
The InChIKey is IFTZGUSZHRWBAH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19F3N2O4S/c24-23(25,26)16-9-4-5-10-17(16)27-20(29)14-32-22(31)18(13-15-7-2-1-3-8-15)28-21(30)19-11-6-12-33-19/h1-12,18H,13-14H2,(H,27,29)(H,28,30)/t18-/m0/s1.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate has a molecular weight of 476.48 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 2385732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).