4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide

C19H15F6N3O2 — CID 139349631

IUPAC4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
SMILESNNC(=O)CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)F
InChIInChI=1S/C19H15F6N3O2/c20-18(21,22)14-6-2-5-12-13(14)9-28(17(12)30)11-4-1-3-10(7-11)15(19(23,24)25)8-16(29)27-26/h1-7,15H,8-9,26H2,(H,27,29)
InChIKeyPMHQSEVWZFZLJU-UHFFFAOYSA-N
MW431.34 g/mol
LogP3.89
Rot. Bonds4

About 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide

4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide (PubChem CID 139349631) has the molecular formula C19H15F6N3O2 and a molecular weight of 431.34 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
PubChem CID139349631
Molecular FormulaC19H15F6N3O2
Molecular Weight431.34 g/mol
Exact Mass431.11
IUPAC Name4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
SMILESNNC(=O)CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)F
InChIInChI=1S/C19H15F6N3O2/c20-18(21,22)14-6-2-5-12-13(14)9-28(17(12)30)11-4-1-3-10(7-11)15(19(23,24)25)8-16(29)27-26/h1-7,15H,8-9,26H2,(H,27,29)
InChIKeyPMHQSEVWZFZLJU-UHFFFAOYSA-N
XLogP3.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 53.89
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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329898
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
3-Oxo-2-(3-(piperidin-4-yl)phenyl)isoindoline-4-carboxamide
CID 46230562
4-(dimethylamino)-N-(1,3-dioxoisoindol-2-yl)benzamide
CID 820980
2-cyclohexyl-N-(3-fluorophenyl)-3-oxoisoindoline-4-carboxamide
CID 15990932
2-Cyclohexyl-N-(3-ethylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 16020079
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-5-(trifluoromethyl)benzamide
CID 168271599
4-((2-Oxobenz(cd)indol-1(2H)-yl)methyl)benzoic acid hydrazide
CID 2435396

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide?
The IUPAC name of 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide (CID 139349631) is 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide.
What is the SMILES notation for 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide?
The canonical SMILES for 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide is NNC(=O)CC(c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide?
The InChIKey is PMHQSEVWZFZLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N3O2/c20-18(21,22)14-6-2-5-12-13(14)9-28(17(12)30)11-4-1-3-10(7-11)15(19(23,24)25)8-16(29)27-26/h1-7,15H,8-9,26H2,(H,27,29).
What are the key properties of 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide?
4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide has a molecular weight of 431.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide is sourced from PubChem (CID 139349631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).