5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate

C27H22F3N5O7 — CID 142865136

IUPAC5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate
SMILESCNc1ccc(C#N)cc1C(=O)O.[H]/N=C(\C=O)c1cc(-c2ccc(NC(=O)OC)cc2C(F)(F)F)c(C(N)=O)cc1O
InChIInChI=1S/C18H14F3N3O5.C9H8N2O2/c1-29-17(28)24-8-2-3-9(13(4-8)18(19,20)21)10-5-12(14(22)7-25)15(26)6-11(10)16(23)27;1-11-8-3-2-6(5-10)4-7(8)9(12)13/h2-7,22,26H,1H3,(H2,23,27)(H,24,28);2-4,11H,1H3,(H,12,13)/b22-14+;
InChIKeyWLKBTGDTCMEZLD-CWUUNJJBSA-N
MW585.50 g/mol
LogP4.22
Rot. Bonds7

About 5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate

5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 142865136) has the molecular formula C27H22F3N5O7 and a molecular weight of 585.50 g/mol. Its IUPAC name is 5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate
PubChem CID142865136
Molecular FormulaC27H22F3N5O7
Molecular Weight585.50 g/mol
Exact Mass585.15
IUPAC Name5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate
SMILESCNc1ccc(C#N)cc1C(=O)O.[H]/N=C(\C=O)c1cc(-c2ccc(NC(=O)OC)cc2C(F)(F)F)c(C(N)=O)cc1O
InChIInChI=1S/C18H14F3N3O5.C9H8N2O2/c1-29-17(28)24-8-2-3-9(13(4-8)18(19,20)21)10-5-12(14(22)7-25)15(26)6-11(10)16(23)27;1-11-8-3-2-6(5-10)4-7(8)9(12)13/h2-7,22,26H,1H3,(H2,23,27)(H,24,28);2-4,11H,1H3,(H,12,13)/b22-14+;
InChIKeyWLKBTGDTCMEZLD-CWUUNJJBSA-N
XLogP4.22
TPSA215.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.50
LogP ≤ 54.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[5-acetyl-2-hydroxy-4-[4-(methoxycarbonylamino)-2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865070
5-cyano-2-(methylamino)benzoic acid;2-(2-hydroxy-4-methoxyphenyl)-2-iminoacetaldehyde
CID 142865284
N-[3-[2-cyano-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]phenyl]acetamide;5-cyano-2-(methylamino)benzoic acid
CID 142865493
2-[[2-[4-[4-[acetyl(methyl)amino]-2-(trifluoromethyl)phenyl]-2-hydroxy-5-(methylcarbamoyl)phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865083
2-[[2-[4-acetamido-2-hydroxy-5-[2-(trifluoromethyl)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865192
2-[[2-[5-aminosulfanyl-2-hydroxy-4-[4-(methoxycarbonylamino)phenyl]phenyl]-2-iminoacetyl]amino]-5-cyanobenzoic acid
CID 142865342
methyl 5-cyano-2-(trifluoromethyl)benzoate
CID 71060125
5-cyano-2-[[2-[2-hydroxy-4-(2-methoxyphenyl)-5-sulfanylphenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865450
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-phenyl-5-sulfanylphenyl)-2-iminoacetyl]amino]benzoic acid
CID 142865147
methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate
CID 77070330
5-cyano-2-[[2-[2-hydroxy-4-[methoxycarbonyl(methyl)amino]-5-(2-methylphenyl)phenyl]-2-iminoacetyl]amino]benzoic acid
CID 142865247

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of 5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate (CID 142865136) is 5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for 5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for 5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate is CNc1ccc(C#N)cc1C(=O)O.[H]/N=C(\C=O)c1cc(-c2ccc(NC(=O)OC)cc2C(F)(F)F)c(C(N)=O)cc1O.
What is the InChIKey of 5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is WLKBTGDTCMEZLD-CWUUNJJBSA-N. The full InChI is InChI=1S/C18H14F3N3O5.C9H8N2O2/c1-29-17(28)24-8-2-3-9(13(4-8)18(19,20)21)10-5-12(14(22)7-25)15(26)6-11(10)16(23)27;1-11-8-3-2-6(5-10)4-7(8)9(12)13/h2-7,22,26H,1H3,(H2,23,27)(H,24,28);2-4,11H,1H3,(H,12,13)/b22-14+;.
What are the key properties of 5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate?
5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 585.50 g/mol, XLogP of 4.22, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-(methylamino)benzoic acid;methyl N-[4-[2-carbamoyl-4-hydroxy-5-(2-oxoethanimidoyl)phenyl]-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 142865136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).