ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium

C17H20F3N2OS+ — CID 8718491

IUPACethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](Cc1cccs1)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2OS/c1-3-22(11-15-5-4-10-24-15)12(2)16(23)21-14-8-6-13(7-9-14)17(18,19)20/h4-10,12H,3,11H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1
InChIKeyYJYWYRKZZPXFIV-LBPRGKRZSA-O
MW357.42 g/mol
LogP3.20
Rot. Bonds6

About ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium

ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium (PubChem CID 8718491) has the molecular formula C17H20F3N2OS+ and a molecular weight of 357.42 g/mol. Its IUPAC name is ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Nameethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium
PubChem CID8718491
Molecular FormulaC17H20F3N2OS+
Molecular Weight357.42 g/mol
Exact Mass357.12
IUPAC Nameethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](Cc1cccs1)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2OS/c1-3-22(11-15-5-4-10-24-15)12(2)16(23)21-14-8-6-13(7-9-14)17(18,19)20/h4-10,12H,3,11H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1
InChIKeyYJYWYRKZZPXFIV-LBPRGKRZSA-O
XLogP3.20
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl-[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718494
[(2S)-1-anilino-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718586
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-ethyl-(thiophen-2-ylmethyl)azanium
CID 8769698
ethyl-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium
CID 8718122
ethyl-[2-(ethylamino)-2-oxoethyl]-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]azanium
CID 9433290
ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718537
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
CID 55359259
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798
2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 51108589
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
(2R)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 36987635
2-(dimethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 17496516

Frequently Asked Questions

What is the IUPAC name of ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium (CID 8718491) is ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium is CC[NH+](Cc1cccs1)[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is YJYWYRKZZPXFIV-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H19F3N2OS/c1-3-22(11-15-5-4-10-24-15)12(2)16(23)21-14-8-6-13(7-9-14)17(18,19)20/h4-10,12H,3,11H2,1-2H3,(H,21,23)/p+1/t12-/m0/s1.
What are the key properties of ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium?
ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 357.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8718491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).