[[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate

C22H18F3N3O4 — CID 139912644

IUPAC[[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate
SMILESN/N=C/c1ccc2cccc(N(OC(=O)C(F)(F)F)C(=O)COCc3ccccc3)c2c1
InChIInChI=1S/C22H18F3N3O4/c23-22(24,25)21(30)32-28(20(29)14-31-13-15-5-2-1-3-6-15)19-8-4-7-17-10-9-16(12-27-26)11-18(17)19/h1-12H,13-14,26H2/b27-12+
InChIKeyRORMZPUWQUELEG-KKMKTNMSSA-N
MW445.40 g/mol
LogP3.70
Rot. Bonds6

About [[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate

[[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate (PubChem CID 139912644) has the molecular formula C22H18F3N3O4 and a molecular weight of 445.40 g/mol. Its IUPAC name is [[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate
PubChem CID139912644
Molecular FormulaC22H18F3N3O4
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name[[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate
SMILESN/N=C/c1ccc2cccc(N(OC(=O)C(F)(F)F)C(=O)COCc3ccccc3)c2c1
InChIInChI=1S/C22H18F3N3O4/c23-22(24,25)21(30)32-28(20(29)14-31-13-15-5-2-1-3-6-15)19-8-4-7-17-10-9-16(12-27-26)11-18(17)19/h1-12H,13-14,26H2/b27-12+
InChIKeyRORMZPUWQUELEG-KKMKTNMSSA-N
XLogP3.70
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[(3-methanehydrazonoylphenyl)methoxymethyl]phenyl]phenyl]methylidenehydrazine;bis(2,2,2-trifluoroacetic acid)
CID 162326867
[(2S,3S)-3-chloro-1,4-bis(phenylmethoxy)butan-2-yl] 2,2,2-trifluoroacetate
CID 10716835
N-methyl-2-(naphthalen-2-ylmethoxy)acetohydrazide
CID 116845423
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
(3-phenylmethoxyphenyl)methylidenehydrazine
CID 23916805
ethyl 4-[3-[(Z)-hydrazinylidenemethyl]phenyl]-1-(naphthalen-2-ylmethyl)pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 87951395
2-[acetyl(methyl)amino]-3-[3-[(Z)-hydrazinylidenemethyl]phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 87951505
[8-(phenylmethoxycarbonylamino)naphthalen-2-yl] trifluoromethanesulfonate
CID 58862455
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-phenylmethoxyacetamide
CID 119654427
N-(1-ethoxy-2-methylpropyl)-N-[(E)-2-methylpropylideneamino]-2-phenylmethoxyacetamide
CID 10042533
tert-butyl 4-[amino-(2-phenylmethoxyacetyl)amino]indole-1-carboxylate
CID 18550955
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-phenylmethoxyacetamide;hydrochloride
CID 119654426

Frequently Asked Questions

What is the IUPAC name of [[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate (CID 139912644) is [[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate is N/N=C/c1ccc2cccc(N(OC(=O)C(F)(F)F)C(=O)COCc3ccccc3)c2c1.
What is the InChIKey of [[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate?
The InChIKey is RORMZPUWQUELEG-KKMKTNMSSA-N. The full InChI is InChI=1S/C22H18F3N3O4/c23-22(24,25)21(30)32-28(20(29)14-31-13-15-5-2-1-3-6-15)19-8-4-7-17-10-9-16(12-27-26)11-18(17)19/h1-12H,13-14,26H2/b27-12+.
What are the key properties of [[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate?
[[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 445.40 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[(E)-hydrazinylidenemethyl]naphthalen-1-yl]-(2-phenylmethoxyacetyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139912644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).