[(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium

C19H22F3N2O2S+ — CID 9054962

IUPAC[(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(C[NH+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O2S/c20-19(21,22)14-4-1-5-15(10-14)23-18(25)13-24(11-16-6-2-8-26-16)12-17-7-3-9-27-17/h1,3-5,7,9-10,16H,2,6,8,11-13H2,(H,23,25)/p+1/t16-/m0/s1
InChIKeyBUMOQGKOEXGFNM-INIZCTEOSA-O
MW399.46 g/mol
LogP2.97
Rot. Bonds7

About [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium

[(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9054962) has the molecular formula C19H22F3N2O2S+ and a molecular weight of 399.46 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium
PubChem CID9054962
Molecular FormulaC19H22F3N2O2S+
Molecular Weight399.46 g/mol
Exact Mass399.13
IUPAC Name[(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(C[NH+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N2O2S/c20-19(21,22)14-4-1-5-15(10-14)23-18(25)13-24(11-16-6-2-8-26-16)12-17-7-3-9-27-17/h1,3-5,7,9-10,16H,2,6,8,11-13H2,(H,23,25)/p+1/t16-/m0/s1
InChIKeyBUMOQGKOEXGFNM-INIZCTEOSA-O
XLogP2.97
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium with MolForge

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Related Compounds

(2-anilino-2-oxoethyl)-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054978
[2-(3-methylsulfonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 8926216
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054972
[2-(4-cyanoanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055226
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055274
[(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
CID 9055194
[2-(2,5-dimethylanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055138
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055512
[2-(methylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055440
[2-(2-benzylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055360
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055562
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055208

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium (CID 9054962) is [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium is O=C(C[NH+](Cc1cccs1)C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is BUMOQGKOEXGFNM-INIZCTEOSA-O. The full InChI is InChI=1S/C19H21F3N2O2S/c20-19(21,22)14-4-1-5-15(10-14)23-18(25)13-24(11-16-6-2-8-26-16)12-17-7-3-9-27-17/h1,3-5,7,9-10,16H,2,6,8,11-13H2,(H,23,25)/p+1/t16-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium?
[(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 399.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9054962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).