2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide

C21H22F3N5O3 — CID 146330630

IUPAC2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
SMILESCCCCc1nc(CN(N)C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2N)no1
InChIInChI=1S/C21H22F3N5O3/c1-2-3-4-19-27-18(28-32-19)12-29(26)20(30)16-11-14(7-10-17(16)25)13-5-8-15(9-6-13)31-21(22,23)24/h5-11H,2-4,12,25-26H2,1H3
InChIKeyZSZADWLNCHCMHO-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.08
Rot. Bonds8

About 2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide

2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide (PubChem CID 146330630) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide.

Molecular Properties

Compound Name2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
PubChem CID146330630
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide
SMILESCCCCc1nc(CN(N)C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2N)no1
InChIInChI=1S/C21H22F3N5O3/c1-2-3-4-19-27-18(28-32-19)12-29(26)20(30)16-11-14(7-10-17(16)25)13-5-8-15(9-6-13)31-21(22,23)24/h5-11H,2-4,12,25-26H2,1H3
InChIKeyZSZADWLNCHCMHO-UHFFFAOYSA-N
XLogP4.08
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
The IUPAC name of 2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide (CID 146330630) is 2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide.
What is the SMILES notation for 2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
The canonical SMILES for 2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide is CCCCc1nc(CN(N)C(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2N)no1.
What is the InChIKey of 2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
The InChIKey is ZSZADWLNCHCMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-2-3-4-19-27-18(28-32-19)12-29(26)20(30)16-11-14(7-10-17(16)25)13-5-8-15(9-6-13)31-21(22,23)24/h5-11H,2-4,12,25-26H2,1H3.
What are the key properties of 2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide?
2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide has a molecular weight of 449.43 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]benzohydrazide is sourced from PubChem (CID 146330630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).