ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate

C22H18F3NO4S — CID 10049366

IUPACethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C22H18F3NO4S/c1-2-29-21(28)16-5-3-14(4-6-16)12-26-20(27)19-11-17(13-31-19)15-7-9-18(10-8-15)30-22(23,24)25/h3-11,13H,2,12H2,1H3,(H,26,27)
InChIKeyAUTXWNIOTGFOKA-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.42
Rot. Bonds7

About ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate

ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate (PubChem CID 10049366) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate
PubChem CID10049366
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Nameethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C22H18F3NO4S/c1-2-29-21(28)16-5-3-14(4-6-16)12-26-20(27)19-11-17(13-31-19)15-7-9-18(10-8-15)30-22(23,24)25/h3-11,13H,2,12H2,1H3,(H,26,27)
InChIKeyAUTXWNIOTGFOKA-UHFFFAOYSA-N
XLogP5.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate
CID 10094930
5-iodo-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
CID 78949795
4-ethoxy-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24575944
5-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 135309187
(2R)-2-phenyl-2-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]acetic acid
CID 11327633
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
5-nitro-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-carboxamide
CID 46491926
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
N-[(4-methylphenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955220
2-(3,4-dimethylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24646594
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate?
The IUPAC name of ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate (CID 10049366) is ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate?
The InChIKey is AUTXWNIOTGFOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c1-2-29-21(28)16-5-3-14(4-6-16)12-26-20(27)19-11-17(13-31-19)15-7-9-18(10-8-15)30-22(23,24)25/h3-11,13H,2,12H2,1H3,(H,26,27).
What are the key properties of ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate?
ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate has a molecular weight of 449.45 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 10049366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).