N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide

C24H20F3N3O3 — CID 5123231

IUPACN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccc3c(c2)CN(c2cccc(C(F)(F)F)c2)C3)ccc1O
InChIInChI=1S/C24H20F3N3O3/c1-33-22-9-15(5-8-21(22)31)12-28-29-23(32)16-6-7-17-13-30(14-18(17)10-16)20-4-2-3-19(11-20)24(25,26)27/h2-12,31H,13-14H2,1H3,(H,29,32)
InChIKeyDKTGUWSNQRGHTF-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.70
Rot. Bonds5

About N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide

N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide (PubChem CID 5123231) has the molecular formula C24H20F3N3O3 and a molecular weight of 455.44 g/mol. Its IUPAC name is N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide
PubChem CID5123231
Molecular FormulaC24H20F3N3O3
Molecular Weight455.44 g/mol
Exact Mass455.15
IUPAC NameN-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccc3c(c2)CN(c2cccc(C(F)(F)F)c2)C3)ccc1O
InChIInChI=1S/C24H20F3N3O3/c1-33-22-9-15(5-8-21(22)31)12-28-29-23(32)16-6-7-17-13-30(14-18(17)10-16)20-4-2-3-19(11-20)24(25,26)27/h2-12,31H,13-14H2,1H3,(H,29,32)
InChIKeyDKTGUWSNQRGHTF-UHFFFAOYSA-N
XLogP4.70
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-dihydroisoindol-2-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135446581
N-[(4-methoxyphenyl)methylideneamino]-2-phenyl-1,3-dihydroisoindole-5-carboxamide
CID 1240254
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512
3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 6895959
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-iodo-4-methoxybenzamide
CID 135559989
N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 126246937
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137031731
4-(aminomethyl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135899399
N-[(E)-(3-chlorophenyl)methylideneamino]-4-hydroxy-3-methoxybenzamide
CID 71537752
N-[(Z)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 126230211
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyridine-4-carboxamide;methanol
CID 139073608
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589477

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide (CID 5123231) is N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide is COc1cc(C=NNC(=O)c2ccc3c(c2)CN(c2cccc(C(F)(F)F)c2)C3)ccc1O.
What is the InChIKey of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is DKTGUWSNQRGHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c1-33-22-9-15(5-8-21(22)31)12-28-29-23(32)16-6-7-17-13-30(14-18(17)10-16)20-4-2-3-19(11-20)24(25,26)27/h2-12,31H,13-14H2,1H3,(H,29,32).
What are the key properties of N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide?
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 455.44 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 5123231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).