2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide

C22H22F3N3O3 — CID 139350523

IUPAC2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide
SMILESNNC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC(CO)C1
InChIInChI=1S/C22H22F3N3O3/c23-22(24,25)18-6-2-5-16-17(18)11-28(20(16)31)15-4-1-3-14(7-15)21(10-19(30)27-26)8-13(9-21)12-29/h1-7,13,29H,8-12,26H2,(H,27,30)
InChIKeyZABMJEQLCSVVEI-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.89
Rot. Bonds5

About 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide

2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide (PubChem CID 139350523) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide
PubChem CID139350523
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide
SMILESNNC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC(CO)C1
InChIInChI=1S/C22H22F3N3O3/c23-22(24,25)18-6-2-5-16-17(18)11-28(20(16)31)15-4-1-3-14(7-15)21(10-19(30)27-26)8-13(9-21)12-29/h1-7,13,29H,8-12,26H2,(H,27,30)
InChIKeyZABMJEQLCSVVEI-UHFFFAOYSA-N
XLogP2.89
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide 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

1-[[3-[[(2R,3R)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]cyclohexa-2,4-dien-1-yl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 70793666
4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
CID 139349631
2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide
CID 139349632
2-[3-[3-(hydroxymethyl)-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349673
3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
CID 139349911
ethyl 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetate
CID 139349940
4-(3-hydroxypropyl)-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-1-one
CID 140195206
2-[3-[[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]-(oxetan-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168262860
2-[3-[(R)-[[(Z)-1-hydrazinylprop-1-en-2-yl]amino]-(oxetan-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one;molecular hydrogen
CID 168262972
1-[3-[5-(2-hydroxyethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-N-methanimidoyl-N-methylcyclobutane-1-carboximidamide
CID 168263096
2-[3-[(R)-[[(Z)-1-hydrazinylprop-1-en-2-yl]amino]-(oxetan-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168262973
2-[3-(cyclobutylmethyl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119890

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide?
The IUPAC name of 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide (CID 139350523) is 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide.
What is the SMILES notation for 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide?
The canonical SMILES for 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide is NNC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC(CO)C1.
What is the InChIKey of 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide?
The InChIKey is ZABMJEQLCSVVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c23-22(24,25)18-6-2-5-16-17(18)11-28(20(16)31)15-4-1-3-14(7-15)21(10-19(30)27-26)8-13(9-21)12-29/h1-7,13,29H,8-12,26H2,(H,27,30).
What are the key properties of 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide?
2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide has a molecular weight of 433.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide is sourced from PubChem (CID 139350523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).