3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide

C19H17F4N3O2 — CID 139349911

IUPAC3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
SMILESCC(CC(=O)NN)c1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C19H17F4N3O2/c1-10(5-17(27)25-24)11-6-12(20)8-13(7-11)26-9-15-14(18(26)28)3-2-4-16(15)19(21,22)23/h2-4,6-8,10H,5,9,24H2,1H3,(H,25,27)
InChIKeyJUUONRXNVGUEFH-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.49
Rot. Bonds4

About 3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide

3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide (PubChem CID 139349911) has the molecular formula C19H17F4N3O2 and a molecular weight of 395.36 g/mol. Its IUPAC name is 3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide.

Molecular Properties

Compound Name3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
PubChem CID139349911
Molecular FormulaC19H17F4N3O2
Molecular Weight395.36 g/mol
Exact Mass395.13
IUPAC Name3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
SMILESCC(CC(=O)NN)c1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C19H17F4N3O2/c1-10(5-17(27)25-24)11-6-12(20)8-13(7-11)26-9-15-14(18(26)28)3-2-4-16(15)19(21,22)23/h2-4,6-8,10H,5,9,24H2,1H3,(H,25,27)
InChIKeyJUUONRXNVGUEFH-UHFFFAOYSA-N
XLogP3.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329898
n-(3-Methylphenyl)-2-[4-(1-oxo-2,3-dihydro-1h-isoindol-4-yl)phenyl]acetamide
CID 5329883
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)-3-(trifluoromethyl)phenyl]urea
CID 5329903
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-5-methylbenzamide
CID 168290398
N-(2-isobutyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-3-methylbenzamide
CID 973482
N-(4-Methylphenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 5157141
N-(4-Ethylphenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 9551006
3-Oxo-2-m-tolylisoindoline-4-carboxamide
CID 24937579
3-Oxo-2-(3-(pyrrolidin-1-ylmethyl)phenyl)isoindoline-4-carboxamide
CID 24937581
2-(4-(Dimethylamino)phenyl)-3-oxoisoindoline-4-carboxamide
CID 24937706
3-Oxo-2-(3-(piperidin-4-yl)phenyl)isoindoline-4-carboxamide
CID 46230562

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide?
The IUPAC name of 3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide (CID 139349911) is 3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide.
What is the SMILES notation for 3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide?
The canonical SMILES for 3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide is CC(CC(=O)NN)c1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide?
The InChIKey is JUUONRXNVGUEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2/c1-10(5-17(27)25-24)11-6-12(20)8-13(7-11)26-9-15-14(18(26)28)3-2-4-16(15)19(21,22)23/h2-4,6-8,10H,5,9,24H2,1H3,(H,25,27).
What are the key properties of 3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide?
3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide has a molecular weight of 395.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide is sourced from PubChem (CID 139349911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).