N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide

C21H17F3N4O3 — CID 91021275

IUPACN'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide
SMILESO=C(/C=N/c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)NNCc1ccncc1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)31-18-6-4-17(5-7-18)30-19-3-1-2-16(12-19)26-14-20(29)28-27-13-15-8-10-25-11-9-15/h1-12,14,27H,13H2,(H,28,29)/b26-14+
InChIKeyHMEWRFGGYRWFAG-VULFUBBASA-N
MW430.39 g/mol
LogP4.30
Rot. Bonds8

About N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide

N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide (PubChem CID 91021275) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide.

Molecular Properties

Compound NameN'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide
PubChem CID91021275
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC NameN'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide
SMILESO=C(/C=N/c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)NNCc1ccncc1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)31-18-6-4-17(5-7-18)30-19-3-1-2-16(12-19)26-14-20(29)28-27-13-15-8-10-25-11-9-15/h1-12,14,27H,13H2,(H,28,29)/b26-14+
InChIKeyHMEWRFGGYRWFAG-VULFUBBASA-N
XLogP4.30
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenylimino-N'-(pyridin-4-ylmethyl)acetohydrazide
CID 91233246
N-(pyridin-4-ylmethyl)-N'-[3-(trifluoromethoxy)phenyl]oxamide
CID 86995360
3-[3-[4-(trifluoromethoxy)phenoxy]phenoxy]phenol
CID 54570273
2-(pyridin-4-ylmethylamino)-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]pyridine-3-carboxamide
CID 178068426
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 20773471
N-(4-phenoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]methanimine
CID 10689667
4-(4-fluorophenoxy)-N-(pyridin-4-ylmethyl)benzamide
CID 24517908
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
2,2-dimethyl-N-(4-phenoxyphenyl)-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963759
N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazine-2-carboxamide
CID 37039688
N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982983
pyridin-4-yl-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 68682751

Frequently Asked Questions

What is the IUPAC name of N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide?
The IUPAC name of N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide (CID 91021275) is N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide.
What is the SMILES notation for N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide?
The canonical SMILES for N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide is O=C(/C=N/c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1)NNCc1ccncc1.
What is the InChIKey of N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide?
The InChIKey is HMEWRFGGYRWFAG-VULFUBBASA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-21(23,24)31-18-6-4-17(5-7-18)30-19-3-1-2-16(12-19)26-14-20(29)28-27-13-15-8-10-25-11-9-15/h1-12,14,27H,13H2,(H,28,29)/b26-14+.
What are the key properties of N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide?
N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide has a molecular weight of 430.39 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(pyridin-4-ylmethyl)-2-[3-[4-(trifluoromethoxy)phenoxy]phenyl]iminoacetohydrazide is sourced from PubChem (CID 91021275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).