3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid

C21H18F3N3O5S — CID 59693194

IUPAC3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid
SMILESCC(NNC(=O)c1ccc(C(=O)O)cc1N)c1csc(-c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C21H18F3N3O5S/c1-10(26-27-19(29)14-7-4-12(20(30)31)8-16(14)25)15-9-33-18(17(15)28)11-2-5-13(6-3-11)32-21(22,23)24/h2-10,26,28H,25H2,1H3,(H,27,29)(H,30,31)
InChIKeyCTONDIOJPQCRNR-UHFFFAOYSA-N
MW481.45 g/mol
LogP4.30
Rot. Bonds7

About 3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid

3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid (PubChem CID 59693194) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is 3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid
PubChem CID59693194
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Name3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid
SMILESCC(NNC(=O)c1ccc(C(=O)O)cc1N)c1csc(-c2ccc(OC(F)(F)F)cc2)c1O
InChIInChI=1S/C21H18F3N3O5S/c1-10(26-27-19(29)14-7-4-12(20(30)31)8-16(14)25)15-9-33-18(17(15)28)11-2-5-13(6-3-11)32-21(22,23)24/h2-10,26,28H,25H2,1H3,(H,27,29)(H,30,31)
InChIKeyCTONDIOJPQCRNR-UHFFFAOYSA-N
XLogP4.30
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693126
5-N-[1-(4-carbamoylphenyl)ethyl]-2-N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 59539261
2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 58636425
3-amino-4-propan-2-yloxycarbonylbenzoic acid
CID 154294271
2-[2-amino-5-(trifluoromethoxy)phenyl]propanoic acid
CID 106987644
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
2-amino-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 118582181
3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid
CID 175730003
2,4-dichloro-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2744744
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 8661615
2-amino-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 90317246

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid?
The IUPAC name of 3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid (CID 59693194) is 3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid?
The canonical SMILES for 3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid is CC(NNC(=O)c1ccc(C(=O)O)cc1N)c1csc(-c2ccc(OC(F)(F)F)cc2)c1O.
What is the InChIKey of 3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid?
The InChIKey is CTONDIOJPQCRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c1-10(26-27-19(29)14-7-4-12(20(30)31)8-16(14)25)15-9-33-18(17(15)28)11-2-5-13(6-3-11)32-21(22,23)24/h2-10,26,28H,25H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid?
3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid has a molecular weight of 481.45 g/mol, XLogP of 4.30, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylamino]carbamoyl]benzoic acid is sourced from PubChem (CID 59693194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).