methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate

C16H14F3NO4S — CID 3108331

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate
SMILESCOC(=O)C(O)(c1ccc(N(C)C(=O)c2cccs2)cc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO4S/c1-20(13(21)12-4-3-9-25-12)11-7-5-10(6-8-11)15(23,14(22)24-2)16(17,18)19/h3-9,23H,1-2H3
InChIKeyWEWJFFHVOAJVRU-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.95
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate (PubChem CID 3108331) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate
PubChem CID3108331
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate
SMILESCOC(=O)C(O)(c1ccc(N(C)C(=O)c2cccs2)cc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO4S/c1-20(13(21)12-4-3-9-25-12)11-7-5-10(6-8-11)15(23,14(22)24-2)16(17,18)19/h3-9,23H,1-2H3
InChIKeyWEWJFFHVOAJVRU-UHFFFAOYSA-N
XLogP2.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,3,3-trifluoro-2-[4-[furan-2-carbonyl(methyl)amino]phenyl]-2-hydroxypropanoate
CID 3746517
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
N-(3,4-dimethoxyphenyl)-N-methylthiophene-2-carboxamide
CID 13176318
methyl (2R)-2-[4-[[(Z)-(1-chloro-2-methylpropylidene)amino]oxycarbonyl-methylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 98087509
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(phenylcarbamoyl)amino]phenyl]propanoate
CID 2817808
ethyl 3,3,3-trifluoro-2-[4-[(3-fluorobenzoyl)-methylamino]phenyl]-2-hydroxypropanoate
CID 3728441
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556
methyl 2-[4-[(2,4-dichlorobenzoyl)-ethylamino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2831975
N-methyl-2-oxo-N-phenyl-2-thiophen-2-ylacetamide
CID 82118278
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(propan-2-yloxycarbonyl)amino]phenyl]propanoate
CID 2249276
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate (CID 3108331) is methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate is COC(=O)C(O)(c1ccc(N(C)C(=O)c2cccs2)cc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate?
The InChIKey is WEWJFFHVOAJVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-20(13(21)12-4-3-9-25-12)11-7-5-10(6-8-11)15(23,14(22)24-2)16(17,18)19/h3-9,23H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate has a molecular weight of 373.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-[4-[methyl(thiophene-2-carbonyl)amino]phenyl]propanoate is sourced from PubChem (CID 3108331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).