(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide

C22H22F3N3O4 — CID 172614193

IUPAC(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc2c1CN(C(=O)c1cc(C(F)(F)F)c(O)cc1O)C2
InChIInChI=1S/C22H22F3N3O4/c1-27(2)8-4-7-20(31)26-17-6-3-5-13-11-28(12-15(13)17)21(32)14-9-16(22(23,24)25)19(30)10-18(14)29/h3-7,9-10,29-30H,8,11-12H2,1-2H3,(H,26,31)/b7-4+
InChIKeyLDOCNRDUZXUJCN-QPJJXVBHSA-N
MW449.43 g/mol
LogP3.33
Rot. Bonds5

About (E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 172614193) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
PubChem CID172614193
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc2c1CN(C(=O)c1cc(C(F)(F)F)c(O)cc1O)C2
InChIInChI=1S/C22H22F3N3O4/c1-27(2)8-4-7-20(31)26-17-6-3-5-13-11-28(12-15(13)17)21(32)14-9-16(22(23,24)25)19(30)10-18(14)29/h3-7,9-10,29-30H,8,11-12H2,1-2H3,(H,26,31)/b7-4+
InChIKeyLDOCNRDUZXUJCN-QPJJXVBHSA-N
XLogP3.33
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(dimethylamino)-N-[2-(2-ethoxy-4,6-dihydroxy-3-methylbenzoyl)-1,3-dihydroisoindol-4-yl]but-2-enamide
CID 168899341
(E)-N-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172613884
(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
CID 172614171
(E)-N-(2,3-dihydro-1H-inden-2-yl)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172614154
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-hydroxyethyl)but-2-enamide
CID 172614169
(E)-N-[5-chloro-2-(3-chloro-4-hydroxy-2-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide
CID 172613754
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-methoxyethyl)but-2-enamide
CID 172614091
(E)-N-[2-(3-tert-butyl-4-hydroxybenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 172614199
(E)-N-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)-N-(2-pyridin-4-ylethyl)but-2-enamide
CID 172614080
(3Z)-1-[2-(2,4-dihydroxy-5-methylbenzoyl)-1,3-dihydroisoindol-4-yl]-3-[2-(dimethylamino)ethylidene]pyrrolidin-2-one
CID 172613979
(E)-N-[2-[2-(cyclohexylmethoxy)-4,6-dihydroxy-3-methylbenzoyl]-1,3-dihydroisoindol-4-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 168899379
[4-(cyclohexylamino)-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 58245989

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide (CID 172614193) is (E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc2c1CN(C(=O)c1cc(C(F)(F)F)c(O)cc1O)C2.
What is the InChIKey of (E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is LDOCNRDUZXUJCN-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-27(2)8-4-7-20(31)26-17-6-3-5-13-11-28(12-15(13)17)21(32)14-9-16(22(23,24)25)19(30)10-18(14)29/h3-7,9-10,29-30H,8,11-12H2,1-2H3,(H,26,31)/b7-4+.
What are the key properties of (E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 449.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2,4-dihydroxy-5-(trifluoromethyl)benzoyl]-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 172614193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).