[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium

C24H19ClF6N7O3+ — CID 142027693

IUPAC[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium
SMILESN/N=N\C(N)=[NH+]/C(=O)c1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18ClF6N7O3/c25-19-10-5-15(11-18(19)23(26,27)28)34-22(40)38(16-6-8-17(9-7-16)41-24(29,30)31)12-13-1-3-14(4-2-13)20(39)35-21(32)36-37-33/h1-11H,12H2,(H,34,40)(H4,32,33,35,36,39)/p+1
InChIKeyXQMYTRBYHXJRNK-UHFFFAOYSA-O
MW602.90 g/mol
LogP4.36
Rot. Bonds6

About [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium

[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium (PubChem CID 142027693) has the molecular formula C24H19ClF6N7O3+ and a molecular weight of 602.90 g/mol. Its IUPAC name is [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium.

Molecular Properties

Compound Name[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium
PubChem CID142027693
Molecular FormulaC24H19ClF6N7O3+
Molecular Weight602.90 g/mol
Exact Mass602.11
IUPAC Name[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium
SMILESN/N=N\C(N)=[NH+]/C(=O)c1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H18ClF6N7O3/c25-19-10-5-15(11-18(19)23(26,27)28)34-22(40)38(16-6-8-17(9-7-16)41-24(29,30)31)12-13-1-3-14(4-2-13)20(39)35-21(32)36-37-33/h1-11H,12H2,(H,34,40)(H4,32,33,35,36,39)/p+1
InChIKeyXQMYTRBYHXJRNK-UHFFFAOYSA-O
XLogP4.36
TPSA149.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.90
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062624
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[(4-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888572
2-[4-[benzyl(methylsulfonyl)amino]phenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 30128970
N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide
CID 163449740
4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 135487821
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
[amino-[(Z)-aminodiazenyl]methylidene]-[4-[(N-[N'-[3-bromo-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidoyl]-4-cyclohexylanilino)methyl]benzoyl]azanium
CID 142253931
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 100726819
3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid
CID 142027585
[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 1254888

Frequently Asked Questions

What is the IUPAC name of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium?
The IUPAC name of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium (CID 142027693) is [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium.
What is the SMILES notation for [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium?
The canonical SMILES for [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium is N/N=N\C(N)=[NH+]/C(=O)c1ccc(CN(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium?
The InChIKey is XQMYTRBYHXJRNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H18ClF6N7O3/c25-19-10-5-15(11-18(19)23(26,27)28)34-22(40)38(16-6-8-17(9-7-16)41-24(29,30)31)12-13-1-3-14(4-2-13)20(39)35-21(32)36-37-33/h1-11H,12H2,(H,34,40)(H4,32,33,35,36,39)/p+1.
What are the key properties of [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium?
[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium has a molecular weight of 602.90 g/mol, XLogP of 4.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium is sourced from PubChem (CID 142027693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).