2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide

C23H24F6N4O3 — CID 59570439

IUPAC2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide
SMILESCN1CCN(C(C)(C(=O)NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H24F6N4O3/c1-21(33-7-5-32(2)6-8-33,14-3-4-18-19(12-14)36-13-35-18)20(34)31-30-17-10-15(22(24,25)26)9-16(11-17)23(27,28)29/h3-4,9-12,30H,5-8,13H2,1-2H3,(H,31,34)
InChIKeyGVZBKBCHOMNRCS-UHFFFAOYSA-N
MW518.46 g/mol
LogP4.06
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide

2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide (PubChem CID 59570439) has the molecular formula C23H24F6N4O3 and a molecular weight of 518.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide
PubChem CID59570439
Molecular FormulaC23H24F6N4O3
Molecular Weight518.46 g/mol
Exact Mass518.18
IUPAC Name2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide
SMILESCN1CCN(C(C)(C(=O)NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H24F6N4O3/c1-21(33-7-5-32(2)6-8-33,14-3-4-18-19(12-14)36-13-35-18)20(34)31-30-17-10-15(22(24,25)26)9-16(11-17)23(27,28)29/h3-4,9-12,30H,5-8,13H2,1-2H3,(H,31,34)
InChIKeyGVZBKBCHOMNRCS-UHFFFAOYSA-N
XLogP4.06
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid
CID 59570500
2-(1,3-benzodioxol-5-yl)-2-(1,4-diazepan-1-yl)propanamide
CID 60997169
2-(1,3-benzodioxol-5-yl)propan-2-ol
CID 11819632
5-(1,1-difluoroethyl)-1,3-benzodioxole
CID 116841522
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470
N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4273653
N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide
CID 86647530
5-(1,1-difluoro-2,2-dimethylpropyl)-1,3-benzodioxole
CID 154618355
2-(1,3-benzodioxol-5-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 110860892
2-(1,3-benzodioxol-5-yl)-1-bromo-1,1-difluoropropan-2-ol
CID 107140483

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide (CID 59570439) is 2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide is CN1CCN(C(C)(C(=O)NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide?
The InChIKey is GVZBKBCHOMNRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4O3/c1-21(33-7-5-32(2)6-8-33,14-3-4-18-19(12-14)36-13-35-18)20(34)31-30-17-10-15(22(24,25)26)9-16(11-17)23(27,28)29/h3-4,9-12,30H,5-8,13H2,1-2H3,(H,31,34).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide?
2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide has a molecular weight of 518.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide is sourced from PubChem (CID 59570439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).