4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C26H23F6N5O5 — CID 172763814

IUPAC4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESNN=Cc1ccc(C(=O)NCc2ccccc2-c2cccc(C=NN)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5O.2C2HF3O2/c23-26-13-16-8-10-18(11-9-16)22(28)25-15-20-5-1-2-7-21(20)19-6-3-4-17(12-19)14-27-24;2*3-2(4,5)1(6)7/h1-14H,15,23-24H2,(H,25,28);2*(H,6,7)
InChIKeyMAVHUHUKIZCQFG-UHFFFAOYSA-N
MW599.49 g/mol
LogP4.14
Rot. Bonds6

About 4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)

4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172763814) has the molecular formula C26H23F6N5O5 and a molecular weight of 599.49 g/mol. Its IUPAC name is 4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID172763814
Molecular FormulaC26H23F6N5O5
Molecular Weight599.49 g/mol
Exact Mass599.16
IUPAC Name4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESNN=Cc1ccc(C(=O)NCc2ccccc2-c2cccc(C=NN)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21N5O.2C2HF3O2/c23-26-13-16-8-10-18(11-9-16)22(28)25-15-20-5-1-2-7-21(20)19-6-3-4-17(12-19)14-27-24;2*3-2(4,5)1(6)7/h1-14H,15,23-24H2,(H,25,28);2*(H,6,7)
InChIKeyMAVHUHUKIZCQFG-UHFFFAOYSA-N
XLogP4.14
TPSA180.46 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.49
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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
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CID 70058150
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5-acetyloxy-2-[(4-methanehydrazonoylbenzoyl)amino]-3-oxo-2-phenoxypentanoic acid;2,2,2-trifluoroacetic acid
CID 67651066
N-(3-amino-3-oxopropyl)-4-methanehydrazonoylbenzamide
CID 173318482
(2-phenylphenyl)methylurea
CID 67020414
(2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
CID 127040585
N-[2-(3-methanehydrazonoylphenyl)phenyl]-1-phenylmethanesulfonamide
CID 142649142
4-(4-fluorophenyl)-N-[(2-thiophen-3-ylphenyl)methyl]benzamide
CID 90596881
4-[(Z)-hydroxyiminomethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 87391037

Frequently Asked Questions

What is the IUPAC name of 4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 172763814) is 4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is NN=Cc1ccc(C(=O)NCc2ccccc2-c2cccc(C=NN)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MAVHUHUKIZCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O.2C2HF3O2/c23-26-13-16-8-10-18(11-9-16)22(28)25-15-20-5-1-2-7-21(20)19-6-3-4-17(12-19)14-27-24;2*3-2(4,5)1(6)7/h1-14H,15,23-24H2,(H,25,28);2*(H,6,7).
What are the key properties of 4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanehydrazonoyl-N-[[2-(3-methanehydrazonoylphenyl)phenyl]methyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172763814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).