N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide

C18H15F3N4O6 — CID 55405694

IUPACN'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15F3N4O6/c19-18(20,21)11-2-3-12(13(8-11)25(28)29)22-6-5-16(26)23-24-17(27)10-1-4-14-15(7-10)31-9-30-14/h1-4,7-8,22H,5-6,9H2,(H,23,26)(H,24,27)
InChIKeyUMSMKEYZRGSJRB-UHFFFAOYSA-N
MW440.33 g/mol
LogP2.61
Rot. Bonds6

About N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 55405694) has the molecular formula C18H15F3N4O6 and a molecular weight of 440.33 g/mol. Its IUPAC name is N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID55405694
Molecular FormulaC18H15F3N4O6
Molecular Weight440.33 g/mol
Exact Mass440.09
IUPAC NameN'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15F3N4O6/c19-18(20,21)11-2-3-12(13(8-11)25(28)29)22-6-5-16(26)23-24-17(27)10-1-4-14-15(7-10)31-9-30-14/h1-4,7-8,22H,5-6,9H2,(H,23,26)(H,24,27)
InChIKeyUMSMKEYZRGSJRB-UHFFFAOYSA-N
XLogP2.61
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 46523689
7-chloro-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 24549850
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 55782763
4-chloro-N'-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]benzohydrazide
CID 67757758
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 46494654
N-(3,4-dihydro-2H-chromen-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55405938
N-[2-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]ethyl]furan-2-carboxamide
CID 55549465

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide (CID 55405694) is N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide is O=C(CCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is UMSMKEYZRGSJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O6/c19-18(20,21)11-2-3-12(13(8-11)25(28)29)22-6-5-16(26)23-24-17(27)10-1-4-14-15(7-10)31-9-30-14/h1-4,7-8,22H,5-6,9H2,(H,23,26)(H,24,27).
What are the key properties of N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 440.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 55405694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).