4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid

C27H25BrF3N3O6S — CID 68835022

IUPAC4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(C(=O)N(c3ccccc3)C(F)(F)F)C3CCNCC3)c2)c1Br
InChIInChI=1S/C27H25BrF3N3O6S/c28-20-22(40-14-19(35)36)24(26(38)39)41-23(20)16-5-4-6-17(13-16)33-21(15-9-11-32-12-10-15)25(37)34(27(29,30)31)18-7-2-1-3-8-18/h1-8,13,15,21,32-33H,9-12,14H2,(H,35,36)(H,38,39)
InChIKeyYUVFZEYQSKRPHP-UHFFFAOYSA-N
MW656.48 g/mol
LogP5.67
Rot. Bonds10

About 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid

4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid (PubChem CID 68835022) has the molecular formula C27H25BrF3N3O6S and a molecular weight of 656.48 g/mol. Its IUPAC name is 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid
PubChem CID68835022
Molecular FormulaC27H25BrF3N3O6S
Molecular Weight656.48 g/mol
Exact Mass655.06
IUPAC Name4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(C(=O)N(c3ccccc3)C(F)(F)F)C3CCNCC3)c2)c1Br
InChIInChI=1S/C27H25BrF3N3O6S/c28-20-22(40-14-19(35)36)24(26(38)39)41-23(20)16-5-4-6-17(13-16)33-21(15-9-11-32-12-10-15)25(37)34(27(29,30)31)18-7-2-1-3-8-18/h1-8,13,15,21,32-33H,9-12,14H2,(H,35,36)(H,38,39)
InChIKeyYUVFZEYQSKRPHP-UHFFFAOYSA-N
XLogP5.67
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.48
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid (CID 68835022) is 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid is O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(C(=O)N(c3ccccc3)C(F)(F)F)C3CCNCC3)c2)c1Br.
What is the InChIKey of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid?
The InChIKey is YUVFZEYQSKRPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrF3N3O6S/c28-20-22(40-14-19(35)36)24(26(38)39)41-23(20)16-5-4-6-17(13-16)33-21(15-9-11-32-12-10-15)25(37)34(27(29,30)31)18-7-2-1-3-8-18/h1-8,13,15,21,32-33H,9-12,14H2,(H,35,36)(H,38,39).
What are the key properties of 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid?
4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid has a molecular weight of 656.48 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(carboxymethoxy)-5-[3-[[2-oxo-1-piperidin-4-yl-2-[N-(trifluoromethyl)anilino]ethyl]amino]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68835022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).