2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid

C28H22F3N5O6 — CID 142865083

IUPAC2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(C(=O)NC)c(-c2ccc(N(C)C(C)=O)cc2C(F)(F)F)cc1O
InChIInChI=1S/C28H22F3N5O6/c1-13(37)36(3)15-5-6-16(21(9-15)28(29,30)31)17-11-23(38)20(10-18(17)25(39)34-2)24(33)26(40)35-22-7-4-14(12-32)8-19(22)27(41)42/h4-11,33,38H,1-3H3,(H,34,39)(H,35,40)(H,41,42)/b33-24-
InChIKeyGXBPURVWAGIVAJ-GIBOGKFOSA-N
MW581.51 g/mol
LogP4.00
Rot. Bonds7

About 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid

2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid (PubChem CID 142865083) has the molecular formula C28H22F3N5O6 and a molecular weight of 581.51 g/mol. Its IUPAC name is 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
PubChem CID142865083
Molecular FormulaC28H22F3N5O6
Molecular Weight581.51 g/mol
Exact Mass581.15
IUPAC Name2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(C(=O)NC)c(-c2ccc(N(C)C(C)=O)cc2C(F)(F)F)cc1O
InChIInChI=1S/C28H22F3N5O6/c1-13(37)36(3)15-5-6-16(21(9-15)28(29,30)31)17-11-23(38)20(10-18(17)25(39)34-2)24(33)26(40)35-22-7-4-14(12-32)8-19(22)27(41)42/h4-11,33,38H,1-3H3,(H,34,39)(H,35,40)(H,41,42)/b33-24-
InChIKeyGXBPURVWAGIVAJ-GIBOGKFOSA-N
XLogP4.00
TPSA183.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.51
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid 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

2-[[2-[5-acetyl-2-hydroxy-4-[4-(methoxycarbonylamino)-2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865070
2-[[2-[4-acetamido-2-hydroxy-5-[2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865192
5-cyano-2-[[2-(2-hydroxy-4-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
CID 142865147
5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865450
5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865247
2-[[2-(4-acetamido-2-hydroxy-5-pyridazin-3-ylphenyl)-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865289
5-cyano-2-[[2-(2-hydroxy-4-pyridin-3-yl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid;ethanamine
CID 142865048
2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865342
5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate
CID 142865136
2-[[2-[4-[bis(2-hydroxyethyl)sulfamoyl]-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865107
4-cyano-N-methyl-2-(trifluoromethyl)benzamide
CID 58243803
5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid
CID 142866057

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The IUPAC name of 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid (CID 142865083) is 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid is [H]/N=C(\C(=O)Nc1ccc(C#N)cc1C(=O)O)c1cc(C(=O)NC)c(-c2ccc(N(C)C(C)=O)cc2C(F)(F)F)cc1O.
What is the InChIKey of 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
The InChIKey is GXBPURVWAGIVAJ-GIBOGKFOSA-N. The full InChI is InChI=1S/C28H22F3N5O6/c1-13(37)36(3)15-5-6-16(21(9-15)28(29,30)31)17-11-23(38)20(10-18(17)25(39)34-2)24(33)26(40)35-22-7-4-14(12-32)8-19(22)27(41)42/h4-11,33,38H,1-3H3,(H,34,39)(H,35,40)(H,41,42)/b33-24-.
What are the key properties of 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid?
2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid has a molecular weight of 581.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid is sourced from PubChem (CID 142865083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).