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

C20H18F3N3O3 — CID 139349632

IUPAC2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide
SMILESNNC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)16-6-2-5-14-15(16)9-26(18(14)28)13-4-1-3-12(7-13)19(10-29-11-19)8-17(27)25-24/h1-7H,8-11,24H2,(H,25,27)
InChIKeyYFDRTFGEVBEUGK-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.51
Rot. Bonds4

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

2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide (PubChem CID 139349632) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide.

Molecular Properties

Compound Name2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide
PubChem CID139349632
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide
SMILESNNC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)16-6-2-5-14-15(16)9-26(18(14)28)13-4-1-3-12(7-13)19(10-29-11-19)8-17(27)25-24/h1-7H,8-11,24H2,(H,25,27)
InChIKeyYFDRTFGEVBEUGK-UHFFFAOYSA-N
XLogP2.51
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
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'}

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Related Compounds

US12581252, Example I-907
CID 166822733
ethyl 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetate
CID 139349455
4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
CID 139349631
3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
CID 139349911
2-[3-(hydroxymethyl)-1-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]acetohydrazide
CID 139350523
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360524
N-[1-[3-[3-[5-(4,4-difluoropiperidin-1-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]heptan-2-ylamino]-N'-methylmethanimidamide
CID 139360993
2-[3-[3-[2-[aminomethyl(methyl)amino]-2-(methylamino)ethyl]oxetan-3-yl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361272
2-[3-[3-[(5Z,7Z,9Z)-2-[aminomethyl(methyl)amino]-4-methylidenedodeca-5,7,9,11-tetraenyl]oxetan-3-yl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 153329870
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155200489
2-[3-[3-[[amino-[(Z)-1-aminoprop-1-en-2-yl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869037
2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869097

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide?
The IUPAC name of 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide (CID 139349632) is 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide.
What is the SMILES notation for 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide?
The canonical SMILES for 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide is NNC(=O)CC1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide?
The InChIKey is YFDRTFGEVBEUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c21-20(22,23)16-6-2-5-14-15(16)9-26(18(14)28)13-4-1-3-12(7-13)19(10-29-11-19)8-17(27)25-24/h1-7H,8-11,24H2,(H,25,27).
What are the key properties of 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide?
2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide has a molecular weight of 405.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide is sourced from PubChem (CID 139349632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).